Quantum and theoretical chemistry Books

Book SynopsisThis substantially revised and expanded new edition of the bestselling textbook, addresses the difficulties that can arise with the mathematics that underpins the study of symmetry, and acknowledges that group theory can be a complex concept for students to grasp.Trade Review"the best introduction to the subject, especially for those whose mathematics is weak." (Chemistry and Industry, 2nd April 2001) ".I recommend this book..." (Education in Chemistry, September 2002)Table of ContentsPreface to the Second Edition vii How to use the Programmes ix Programme 1: Symmetry Elements and Operations 1 Programme 2: Point Groups 22 Programme 3: Non-degenerate Representations 46 Programme 4: Matrices 65 Programme 5: Degenerate Representations 85 Programme 6: Applications to Chemical Bonding 102 Programme 7: Applications to Molecular Vibration 122 Programme 8: Linear Combinations 139 Bibliography 173 Mathematical Data for use with Character Tables 174 Character Tables for Chemically Important Symmetry Groups 176 Index 186

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Book SynopsisMolecular electronic-structure theory uses quantum mechanics to calculate the energies and wave functions of molecules and their molecular properties. It uses sophisticated mathematics and computers to solved the wave equations. The calculations can be used to find out how the atoms of the molecule are linked together in a molecule.Table of ContentsPreface xxi Overview xxv Programs used in the preparation of this book xxix 1. Second Quantization 1 1.1 The Fock space 1 1.2 Creation and annihilation operators 2 1.3 Number-conserving operators 6 1.4 The representation of one- and two-electron operators 9 1.5 Products of operators in second quantization 14 1.6 First- and second-quantization operators compared 18 1.7 Density matrices 19 1.8 Commutators and anticommutators 25 1.9 Nonorthogonal spin orbitals 27 2. Spin in Second Quantization 34 2.1 Spin functions 34 2.2 Operators in the orbital basis 35 2.3 Spin tensor operators 41 2.4 Spin properties of determinants 46 2.5 Configuration state functions 51 2.6 The genealogical coupling scheme 53 2.7 Density matrices 61 3. Orbital Rotations 80 3.1 Unitary transformations and matrix exponentials 80 3.2 Unitary spin-orbital transformations 86 3.3 Symmetry-restricted unitary transformations 89 3.4 The logarithmic matrix function 93 4. Exact and Approximate Wave Functions 107 4.1 Characteristics of the exact wave function 107 4.2 The variation principle 111 4.3 Size-extensivity 126 4.4 Symmetry constraints 135 5. The Standard Models 142 5.1 One- and N-electron expansions 143 5.2 A model system: the hydrogen molecule in a minimal basis 146 5.3 Exact wave functions in Fock space 162 5.4 The Hartree-Fock approximation 167 5.5 Multiconfigurational self-consistent field theory 176 5.6 Configuration-interaction theory 181 5.7 Coupled-cluster theory 186 5.8 Perturbation theory 192 6. Atomic Basis Functions 201 6.1 Requirements on one-electron basis functions 201 6.2 One- and many-centre expansions 203 6.3 The one-electron central-field system 204 6.4 The angular basis 207 6.5 Exponential radial functions 218 6.6 Gaussian radial functions 229 7. Short-Range Interactions and Orbital Expansions 256 7.1 The Coulomb hole 256 7.2 The Coulomb cusp 259 7.3 Approximate treatments of the ground-state helium atom 262 7.4 The partial-wave expansion of the ground-state helium atom 267 7.5 The principal expansion of the ground-state helium atom 273 7.6 Electron-correlation effects summarized 278 8. Gaussian Basis Sets 287 8.1 Gaussian basis functions 287 8.2 Gaussian basis sets for Hartree-Fock calculations 288 8.3 Gaussian basis sets for correlated calculations 300 8.4 Basis-set convergence 315 8.5 Basis-set superposition error 327 9. Molecular Integral Evaluation 336 9.1 Contracted spherical-harmonic Gaussians 336 9.2 Cartesian Gaussians 338 9.3 The Obara-Saika scheme for simple integrals 344 9.4 Hermite Gaussians 349 9.5 The McMurchie-Davidson scheme for simple integrals 352 9.6 Gaussian quadrature for simple integrals 357 9.7 Coulomb integra;s over spherical Gaussians 361 9.8 The Boys function 365 9.9 The McMurchie-Davidson scheme for Coulomb integrals 372 9.10 The Obara-Saika scheme for Coulomb integrals 381 9.11 Rys quadrature for Coulomb integrals 387 9.12 Scaling properties of the molecular integrals 398 9.13 The multipole method for Coulomb integrals 405 9.14 The multipole method for large systems 417 10. Hartree-Fock Theory 433 10.1 Parametrization of the wave function and the energy 433 10.2 The Hartree-Fock wave function 438 10.3 Canonical Hartree-Fock theory 443 10.4 The RHF total energy and orbital energies 450 10.5 Koopmans’ theorem 454 10.6 The Roothaan-Hall self-consistent field equations 458 10.7 Density-based Hartree-Fock theory 465 10.8 Second-order optimization 478 10.9 The SCF method as an approximate second-order method 490 10.10 Singlet and triplet instabilities in RHF theory 496 10.11 Multiple solutions in Hartree-Fock theory 504 11. Configuration-Interaction Theory 523 11.1 The CI model 523 11.2 Size-extensivity and the CI model 527 11.3 A CI model system for noninteracting hydrogen molecules 535 11.4 Parametrization of the CI model 540 11.5 Optimization of the CI wave function 543 11.6 Slater determinants as products of alpha and beta strings 550 11.7 The determinantal representation of the Hamiltonian operator 552 11.8 Direct CI methods 554 11.9 CI orbital transformations 569 11.10 Symmetry-broken CI solutions 573 12. Multiconfigurational Self-Consistent Field Theory 498 12.1 The MCSCF model 498 12.2 The MCSCF energy and wave function 600 12.3 The MCSCF Newton trust-region method 610 12.4 The Newton cigenvector method 616 12.5 Computational considerations 621 12.6 Exponential parametrization of the configuration space 630 12.7 MCSCF theory for several electronic states 637 12.8 Removal of RHF instabilities in MCSCF theory 640 13. Coupled-Cluster Theory 648 13.1 The coupled-cluster model 648 13.2 The coupled-cluster exponential ansatz 654 13.3 Size-extensivity in coupled-cluster theory 665 13.4 Coupled-cluster optimization techniques 670 13.5 The coupled-cluster variational Lagrangian 674 13.6 The equation-of-motion coupled-cluster method 677 13.7 The closed-shell CCSD model 685 13.8 Special treatments of coupled-cluster theory 698 13.9 High-spin open-shell coupled-cluster theory 704 14. Perturbation Theory 724 14.1 Rayleigh-Schrödinger perturbation theory 725 14.2 Møller-Plesset perturbation theory 739 14.3 Coupled-cluster perturbation theory 749 14.4 Møller-Plesset theory for closed-shell systems 759 14.5 Convergence in perturbation theory 769 14.6 Perturbative treatments of coupled-cluster wave functions 783 14.7 Multiconfigurational perturbation theory 796 15. Calibration of the Electronic-Structure Models 817 15.1 The sample molecules 817 15.2 Errors in quantum-chemical calculations 819 15.3 Molecular equilibrium structures: bond distances 821 15.4 Molecular equilibrium structures; bond angles 832 15.5 Molecular dipole moments 836 15.6 Molecular and atomic energies 840 15.7 Atomization energies 854 15.8 Reaction enthalpies 865 15.9 Conformational barriers 874 15.10 Conclusions 879 List of Acronyms 885 Index 887

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Book SynopsisStill a best-selling text after a remarkable twenty-four years in print, Don McQuarrie has updated his landmark Quantum Chemistry into a keenly anticipated second edition. Perhaps the biggest change in the years since the first edition appeared is the proliferation of computational chemistry programs that are available to calculate molecular properties. McQuarrie has presented step-by-step SCF calculations of a helium atom in Chapter 9 and a hydrogen molecule in Chapter 10, in addition to including an entire chapter on the Hartree-Fock method and post-Hartree-Fock methods for the calculation of molecular properties. Most molecular calculations nowadays use Gaussian orbitals, and they are introduced here along with the common notation such as HF / STO-6G and HF / 6-31G** to describe the types of calculations involving Gaussian orbitals. The final sections discuss configuration interaction, coupled-cluster theory and density functional theory, at least semi-quantitatively, so that the re

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Book SynopsisScientists are increasingly finding themselves engaged in research problems that cross the traditional disciplinary lines of physics, chemistry, biology, materials science, and engineering. Because of its broad scope, statistical mechanics is an essential tool for students and more experienced researchers planning to become active in such an interdisciplinary research environment. Powerful computational methods that are based in statistical mechanics allow complex systems to be studied at an unprecedented level of detail. This book synthesizes the underlying theory of statistical mechanics with the computational techniques and algorithms used to solve real-world problems and provides readers with a solid foundation in topics that reflect the modern landscape of statistical mechanics. Topics covered include detailed reviews of classical and quantum mechanics, in-depth discussions of the equilibrium ensembles and the use of molecular dynamics and Monte Carlo to sample classical and quantum ensemble distributions, Feynman path integrals, classical and quantum linear-response theory, nonequilibrium molecular dynamics, the Langevin and generalized Langevin equations, critical phenomena, techniques for free energy calculations, machine learning models, and the use of these models in statistical mechanics applications. The book is structured such that the theoretical underpinnings of each topic are covered side by side with computational methods used for practical implementation of the theoretical concepts.Trade ReviewReview from previous edition A good contribution to scholarship in this area. * Paul Madden, University of Oxford *Addresses an important area in a nicely coherent and systematic way. * Marshall Stoneham, University College London *A welcome addition to the literature. * Daan Frenkel, University of Cambridge *Table of Contents1: Classical mechanics 2: Theoretical foundations of classical statistical mechanics 3: The microcanonical ensemble and introduction to molecular dynamics 4: The canonical ensemble 5: The isobaric ensembles 6: The grand canonical ensemble 7: Monte Carlo 8: Free-energy calculations 9: Quantum mechanics 10: Quantum ensembles and the density matrix 11: The quantum ideal gases: Fermi-Dirac and Bose-Einstein statistics 12: The Feynman path integral 13: Classical time-dependent statistical mechanics 14: Quantum time-dependent statistical mechanics 15: The Langevin and generalized Langevin equations 16: Discrete models and critical phenomena 17: Introduction to machine learning in statistical mechanics Free

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Table of Contents1. Overview 2. Five Important Equations in Thermodynamics 3. Gibbs Free Energy, Work, and Equilibrium 4. Thermodynamics of the Gas State 5. Thermodynamics of the Liquid State 6. Solid State 7. Quantum Principles 8. Quantum Systems With Constant Potential 9. Quantum Energies for Central Potentials 10. Electronic and Nuclear States 11. Rotation–Vibration Spectra 12. Classical Statistical Mechanics 13. Quantum Statistical Mechanics 14. Nonequilibrium Thermodynamics 15. Reaction Rates and Mechanisms

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Book SynopsisQuantum Theory is the most revolutionary discovery in physics since Newton. This book gives a lucid, exciting, and accessible account of the surprising and counterintuitive ideas that shape our understanding of the sub-atomic world. It does not disguise the problems of interpretation that still remain unsettled 75 years after the initial discoveries. The main text makes no use of equations, but there is a Mathematical Appendix for those desiring stronger fare. Uncertainty, probabilistic physics, complementarity, the problematic character of measurement, and decoherence are among the many topics discussed.ABOUT THE SERIES: The Very Short Introductions series from Oxford University Press contains hundreds of titles in almost every subject area. These pocket-sized books are the perfect way to get ahead in a new subject quickly. Our expert authors combine facts, analysis, perspective, new ideas, and enthusiasm to make interesting and challenging topics highly readable.Trade ReviewJohn Polkinghorne has brought to life that most mysterious and perplexing of revolutions in understanding and has made its mysteries accessible. * Peter Atkins, University of Oxford *John Polkinghorne has produced an excellent piece of work. ... Many authors of "popular" books on modern physics have the regrettable habit of mixing science fact with science fiction. Polkinghorne never does that: he always allows the truth to stand by itself and show its own fascination. ... I think that this is an excellent contribution to the literature on quantum theory for a general audience. * Chris Isham, Imperial College, London *This splendid book explains both the triumph and the mystery that is quantum theory. It is a triumph because of its towering mathematical structure, and amazing empirical accuracy. It is a mystery because of the conundrums about how to interpret it. John Polkinghorne, himself a distinguished quantum physicist, is a sure guide to all of this: he celebrates the successes of the theory, and shows unfailingly good judgement about the conundrums. * Jeremy Butterfield, University of Oxford *Table of Contents1. Classical cracks ; 2. The light dawns ; 3. Darkening Perplexities ; 4. Further developments ; 5. Togetherness ; 6. Lessons and meanings

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Book SynopsisThis book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.Trade ReviewThe theory of atoms, molecules and solids is largely dependent on good approximate solutions to appropriate quantum mechanical many-electron systems. Thus the appearance in recent years, of a new practical way to generate such solutions has met with considerable interest. The method is the density-functional method (DFT) in the local density approximation (LDA). . . . R.G. Parr and W. Yang are experienced professionals in this area . . . Their book is a thorough and solid introduction to the DFT. . . . I found the book well written, accurate and helpful. I recommend it. * Annual Nuclear Energy *Gives an excellent summary of the foundations and, much more briefly, of some of the applications of this electron density theory . . . . well written and important book. * The Times Higher Education Supplement *The author's goal of giving 'a coherent account of the (density-functional) theory as it stands today' has been attained in this excellent book. * Theoretica Chimica Acta *This book is an excellent rigorous introduction to the ideas of density functional theory, couched in the language of density matrices that is familiar to theoretical chemists. It is well-written and authoritative, fills a void in the literature, and should be part of the library of practicing theoretical chemists and physicists. * Journal of the American Chemical Society *In the book, Parr summarizes, in a rigorous and fairly mathematical way, the basic theorems related to the density-functional method. Much emphasis is placed on a thorough review of the work done by his own students.. . . Basic principles are emphasized and explained in elegant mathematical detail. Various approximations of the exchange and correlation potential are carefully examined. The book provides the essential perspective and background needed by an investigator who wants to continue to progress in the field. * American Scientist *Table of Contents1. Elementary Wave Mechanics ; 2. Density Matrices ; 3. Density-Functional Theory ; 4. The Chemical Potential ; 5. Chemical Potential Derivatives ; 6. Thomas-Fermi and Related Models ; 7. The Kohn-Sham Method: Basic Principles ; 8. The Kohn-Sham Method: Elaboration ; 9. Extensions ; 10. Aspects of Atoms and Molecules ; 11. Miscellany

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Book SynopsisThis book introduces relativistic methods in quantum chemistry to non-experts and students. Its five sections cover classically relativity background; the Dirac question; four component methods, including symmetry, correlation, and properties; approximate methods, including perturbation theory, transformed Hamiltonians, regular approximations, matrix approximations, and pseudopotential methods; and an overview of relativistic effects on bonding.Trade ReviewI consider this to be an excellent and surprisingly affordable text. Above and beyond the copious scientific content and the clear exposition, the authors and publisher have obviously been extremely careful in the production process-the equations and text appear essentially error-free. Anyone looking for a comprehensive and practical reference with respect to relativistic quantum theory will be well served by this volume.This book is an excellent guide to the theoretical background and the computational application of relativistic quantum chemistry. It lives up to the claim of being readable by the non-relativistic quantum chemist, and I can recommend it to anyone interested in using or developing these methods. * Chemistry World *Table of ContentsPART I: Foundations 1: Introduction 2: Basic Special Relativity 3: Relativistic Electromagnetic Interactions PART II: The Dirac Equation: Solutions and Properties 4: The Dirac Equation 5: Negative-Energy States and Quantum Electrodynamics 6: Relativistic Symmetry 7: One-Electron Atoms 8: Properties of Relativistic Mean-Field Theory PART III: Four-Component Methodology 9: Operators, Matrix Elements and Wave Functions under Time Reversal Symmetry 10: Matrices and Wave Functions under Double-Group Symmetry 11: Basis Set Expansions of Relativistic Electronic Wave Functions 12: Correlation Methods 13: Molecular properties 14: Density Functional Approaches to Relativistic Quantum Mechanics PART IV: Approximations to the Dirac equation 15: Spin Separation and the Modified Dirac Equation 16: Unitary Transformations of the Dirac Hamiltonian 17: Perturbation Methods 18: Regular Approximations 19: Matrix Approximations 20: Core Approximations 21: Spin-orbit Configuration Interaction Methods PART V: The Nature of the Relativistic Chemical Bond 22: Relativistic Effects on Molecular Bonding and Structure Appendix A: Four-vector Quantities Appendix B: Vector Relations Appendix C: Elements of Group Theory Appendix D: Group Tables Appendix E: Change of Metric for Modified Wave Functions Appendix F: Two-Electron Gauge Terms for the Modified Dirac Operator Appendix G: The Second-Order Term of the Douglas-Kroll Expansion Appendix H: Transformed Operators for Electric and Magnetic Properties Appendix I: Gauge Term Contributions from the Breit Interaction to the Breit- Pauli Hamiltonian Appendix J: Approximations in Relativistic Density Functional Theory Appendix K: The Cowan-Griffin and Wood-Boring Equations. Appendix L: Supplementary Reading Bibliography

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Book SynopsisBy uniting basic concepts in equilibrium and time-dependent statistical mechanics with modern computational techniques, the book provides a comprehensive view of how theory proceeds from concepts to model construction to practical algorithms.

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Book SynopsisEvery serious student of chemistry should try to develop a `feel'' for the way molecules behave - for the way they are put together and especially for the rules of engagement which operate when molecules meet and react. This primer describes how stereoelectronic effects control this behaviour. It is the only concise text on this topic at an undergraduate level. This is an important subject area and the comprehensive yet concise coverage in this book shows students how to build up a powerful but simple way of thinking about chemistry.Trade ReviewThe subject is presented authoritatively, systematically and concisely without resort to mathematical treatment. As this subject is often given little coverage in textbooks or organic chemistry this text is to be welcomed. * Aslib Book Guide, vol.61, no.11, November 1996 *This book is a useful introduction to stereo-electronic effects in organic chemistry. The style is engaging ... this book is an excellent supplementary text for undergraduates. Sponsorship for the series by Zeneca also ensures that it is extremely good value for money. * Chemistry in Britain, September 1997 *engaging critique of biography .... enjoyable and thought provoking * New Scientist *Table of ContentsIntroduction ; 1. The electronic basis of stereoelectronic effects ; 2. Effects on conformation ; 3. Effects on reactivity ; 4. Substitutions at saturated centres ; 5. Additions and eliminations ; 6. Rearrangements and fragmentations ; 7. Radical reactions

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Book SynopsisUnderstanding the factors which determine the rates and products of elementary reactions is of fundamental importance to chemists. This informative book contains a concise introductory account of the theoretical framework and experimental methods used to elucidate the detailed mechanism of gas phase elementary reactions.Table of Contents1. Introduction ; 2. Potential energy surfaces ; 3. The differential cross-section ; 4. State specific cross-sections ; 5. Microcanonical rate coefficients ; 6. Thermal rate coefficients ; 7. Appendices: Classical elastic scattering of two atoms ; Quantum mechanical reaction cross-section ; Cumulative reaction probability ; Background reading ; References

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Book SynopsisThis Primer presents an introduction to molecular symmetry and point groups with an emphasis on their applications. The author has adopted a non-mathematical approach as far as possible. The text is based on a successful course given by the author.Table of ContentsIntroduction: Structure of Primer ; 1. Symmetry elements, symmetry operations and point groups ; 2. Matrices, multiplication tables and representations ; 3. More on representations: the reduction formula ; 4. Matrices and representations in higer order point groups: degenerate represenations ; 5. Molecular vibrations (non-degenerate modes) ; 6. Vibrational spectroscopy: degenerate vibrations ; 7. Symmetry aspects of chemical bonding ; Appendix I: Answers to exercises ; Appendix II: Character tables for selected point groups ; Appendix III: Bibliography

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Book SynopsisThe renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today''s students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including questions at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Furthermore, frequent diagrams, margin notes, and glossary definitions all help to enhance a student''s understanding of these essential areas of chemistry.Chemical Bonding gives a clear and succinct explanation of this fundamental topic, which underlies the structure and reactivity of all molecules, and therefore the subject of chemistry itself. Little prior knowledge or mathematical ability is assumed, making this thTable of Contents1: Simple bonding schemes 2: Atomic Structure 3: Diatomic molecules 4: Molecular geometry: VSEPR 5: Hybrid orbital description of bonding 6: The molecular orbital approach and polyatomic molecules

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Book SynopsisThe renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today''s students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including exercises at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Moreover, cutting-edge examples and applications throughout the texts show the relevance to current research and industry of the chemistry being described.Computational Chemistry provides a user-friendly introduction to this powerful way of characterizing and modelling chemical systems. This primer provides the perfect introduction to the subject, leading the reader through the basic principles before shoTrade ReviewComputational Chemistry is a very welcome book whose main qualities are the rigour and the completeness achieved without sacrificing the synthesis. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *This short and easily readable book provides an excellent guide to the world of computational chemistry. It could be successfully used also by graduates, students or researchers from the experimental chemistry fields, who seek a general, yet critical, view of the possibilities offered by modelling and simulation. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *Significantly, one of the strengths of the book is the constant use of real-life examples in the form of real calculations performed by the author, which students are encouraged to repeat, to illustrate the different methods and the different problems. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *A valuable and productive effort that can strongly benefit the development and the general understanding of computational chemistry and molecular simulation. * Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74 *Table of Contents1: Computation and Computers in Chemistry 2: Quantum Chemistry 3: Quantum Chemical Methods 4: Molecular Mechanics Methods 5: Geometry Optimization 6: Dynamics Methods 7: Rate Constants and Equilibria 8: Hybrid and Multi-Scale Methods 9: Conclusions

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Book SynopsisThis self-contained primer covers statistical thermodynamics in a rigorous yet approachable manner, making it the perfect text for undergraduates.Trade ReviewThe approachability of the text and the angle adopted by the authors makes the book a useful reference for my course. * Dr Mark Miller, Durham University *Table of Contents1: The Boltzmann law 2: Sum over states: the molecular partition function 3: Applications of the molecular partition function 4: From molecule to mole: the canonical partition function 5: Distinguishable and indistinguishable particles 6: Two-level systems: a case study 7: Thermodynamic functions: towards a statistical toolkit 8: The ideal monatomic gas: the translational partition function 9: The ideal diatomic gas: internal degrees of freedom 10: The ideal diatomic gas: the rotational partition function 11: ortho and para spin states: a case study 12: The ideal diatomic gas: the vibrational partition function 13: The electronic partition function 14: Heat capacity and Third Law entropy: two case studies 15: Calculating equilibrium constants Questions and Problems Additional Mathematical Aspects

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Book SynopsisQuantum mechanics - central not only to physics, but also to chemistry, materials science, and other fields - is notoriously abstract and difficult. Essential Quantum Mechanics is a uniquely concise and explanatory book that fills the gap between introductory and advanced courses, between popularizations and technical treatises.By focusing on the fundamental structure, concepts, and methods of quantum mechanics, this introductory yet sophisticated work emphasizes both physical and mathematical understanding. A modern perspective is adopted throughout - the goal, in part, being to gain entry into the world of ''real'' quantum mechanics, as used by practicing scientists.With over 60 original problems, Essential Quantum Mechanics is suitable as either a text or a reference. It will be invaluable to physics students as well as chemists, electrical engineers, philosophers, and others whose work is impacted by quantum mechanics, or who simply wish to better understand this fascinating subjecTrade ReviewVery well written, clear and to the point, and just at the right level to fill the regrettable gap between the maths-free popular books on quantum mechanics and the full courses in most textbooks. * Jeremy Butterfield, University of Cambridge *This book should be useful for undergraduate and graduate students in quantum mechanics, mathematics, materials science and Chemistry. * CERN Courier, June 2008. *If you teach quantum mechanics, you should read this book. If you are studying quantum mechanics, you should read this book. If you are vaguely interested in quantum mechanics, you should read this book. Everyone should read this book. Why? Because in this book you will find the fundamentals and the structure of quantum mechanics explained directly and clearly, with you in mind, without the naive tone of those common popularizations centered on the weirdness of the quantum [...] I wish I had had this little book (200 pages!) when I started studying quantum mechanics. [...] I find this book suitable as an uncluttered textbook for an Introduction to quantum mechanics undergraduate course in physics and engineering. * David J. Santos, Mathematical Reviews *Table of Contents1. Introduction: Three Worlds ; 2. The Quantum Postulates ; 3. What is a Quantum State? ; 4. The Structure of Quantum States ; 5. Operators ; 6. Matrix Mechanics ; 7. Commutators and Uncertainty Relations ; 8. Angular Momentum ; 9. The Time-independent Schrodinger Equation ; 10. Why is the State Complex? ; 11. Time Evolution ; 12. Wavefunctions ; Appendices

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Book SynopsisQuantum mechanics embraces the behaviour of all known forms of matter, including the atoms and molecules from which we, and all living organisms, are composed. Molecular Quantum Mechanics leads us through this absorbing yet challenging subject, exploring the fundamental physical principles that explain how all matter behaves.Trade ReviewAn ideal purchase for undergraduates as it gives a comprehensive coverage of all the topics at this level, offering a great deal of additional insight for those captivated by the quantum world... For those enthusiastic about this field and looking for a more rigorous approach, this text is absolutely superb. The impressive range and depth of topics covered make it a very worthwhile purchase. * Rebecca Ingle, Times Higher Education Supplement *A must have book that's ideal for every chemistry student to have on their shelf. * Claire Pickering, student, University of Central Lancashire *Although this is an undergraduate textbook it constitutes quite an advanced course in molecular quantum mechanics. It makes a good introduction to a novice, be they undergraduate or postgraduate, to a wide variety of specialist areas within molecular quantum mechanics. * Stephen H. Ashworth, Contemporary Physics *Table of ContentsINTRODUCTION AND ORIENTATION

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Book SynopsisThis textbook presents quantum mechanics at the junior/senior undergraduate level. It is unique in that it describes not only quantum theory, but also presents five laboratories that explore truly modern aspects of quantum mechanics. These laboratories include proving that light contains photons, single-photon interference, and tests of local realism.The text begins by presenting the classical theory of polarization, moving on to describe the quantum theory of polarization. Analogies between the two theories minimize conceptual difficulties that students typically have when first presented with quantum mechanics. Furthermore, because the laboratories involve studying photons, using photon polarization as a prototypical quantum system allows the laboratory work to be closely integrated with the coursework.Polarization represents a two-dimensional quantum system, so the introduction to quantum mechanics uses two-dimensional state vectors and operators. This allows students to become comfortable with the mathematics of a relatively simple system, before moving on to more complicated systems. After describing polarization, the text goes on to describe spin systems, time evolution, continuous variable systems (particle in a box, harmonic oscillator, hydrogen atom, etc.), and perturbation theory.The book also includes chapters which describe material that is frequently absent from undergraduate texts: quantum measurement, entanglement, quantum field theory and quantum information. This material is connected not only to the laboratories described in the text, but also to other recent experiments. Other subjects covered that do not often make their way into undergraduate texts are coherence, complementarity, mixed states, the density operator and coherent states.Supplementary material includes further details about implementing the laboratories, including parts lists and software for running the experiments. Computer simulations of some of the experiments are available as well. A solutions manual for end-of-chapter problems is available to instructors.Trade ReviewI think this is an excellent text, and I recommend it strongly for an advanced undergraduate course in quantum mechanics. * mark Fox, University of Sheffield, Contemporary Science *Table of ContentsPreface ; Table of Symbols ; 1 Mathematical Preliminaries ; 2 Classical Description of Polarization ; 3 Quantum States ; 4 Operators ; 5 Measurement ; 6 Spin-1/2 ; 7 Angular Momentum and Rotation ; 8 Two-Particle Systems and Entanglement ; 9 Time Evolution and the Schrodinger Equation ; 10 Position and Momentum ; 11 Wave Mechanics and the Schrodinger Equation ; 12 The Harmonic Oscillator ; 13 Wave Mechanics in Three Dimensions ; 14 Time-Independent Perturbation Theory ; 15 Time-Dependent Perturbation Theory ; 16 Quantum Fields ; 17 Quantum Information ; Laboratories ; Getting Started ; Before Lab ; Important Laboratory Safety Tips ; Lab 1: Spontaneous Parametric Downconversion ; Lab 2: 'Proof' of the Existence of Photons ; Lab 3: Single Photon Interference ; Lab 4: Quantum State Measurement ; Lab 5: Testing Local Realism

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Book SynopsisBased on course material used by the author at Yale University, this practical text addresses the widening gap found between the mathematics required for upper-level courses in the physical sciences and the knowledge of incoming students.Trade Review`Shankar obviously enjoys his mathematics, and his attitude toward mathematics is simultaneously refreshing and contagious....Dirac notation is intriguingly introduced in the discussion of vector spaces. Finally, the book is richly endowed with well-chosen problems.' American Journal of Physics `Consistent with the needs of science students...a sound mathematical reference for anyone studying or practicing in the physical sciences.' Choice Table of ContentsDifferential Calculus of One Variable. Integral Calculus. Calculus of Many Variables. Infinite Series. Complex Numbers. Functions of a Complex Variable. Vector Calculus. Matrices and Determinants. Linear Vector Spaces. Differential Equations. Answers. Index.

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Book Synopsis1: Cars, Goats, and Sample Spaces. 2: How to Count: Birthdays andLotteries. 3: Conditional Probability: From Kings to Prisoners. 4: TheFormula of Thomas Bayes and Other Matters. 5: The Idea ofIndependence, with Applications. 6: A Little Bit About Games. 7:Random Variables, Expectations, and More About Games. 8: BaseballCards, The Law of Large Numbers, and Bad News for Gamblers. 9: FromTraffic to Chocolate Chip Cookies with the Poisson Distribution. 10:The Desperate Case of the Gambler's Ruin. 11: Breaking Sticks, TossingNeedles, and More: Probability on Continuous Sample Spaces. 12: NormalDistribution, and Order from Diversity via the Central Limit Theorem.13: Random Numbers: What They Are and How to Use Them. 14: Computersand Probability. 15: Statistics: Applying Probability to MakeDecisions. 16: Roaming the Number Line with a Markov Chain:Dependence. 17: The Brownian Motion, and Other Processes in ContinuousTime.Table of Contents1 Cars, Goats, and Sample Spaces.- 1.1 Getting your goat.- 1.2 Nutshell history and philosophy lesson.- 1.3 Let those dice roll. Sample spaces.- 1.4 Discrete sample spaces. Probability distributions and spaces.- 1.5 The car-goat problem solved.- 1.6 Exercises for Chapter 1.- 2 How to Count: Birthdays and Lotteries.- 2.1 Counting your birthdays.- 2.2 Following your dreams in Lottoland.- 2.3 Exercises for Chapter 2.- 3 Conditional Probability: From Kings to Prisoners.- 3.1 Some probability rules. Conditional Probability.- 3.2 Does the king have a sister?.- 3.3 The prisoner’s dilemma.- 3.4 All about urns.- 3.5 Exercises for Chapter 3.- 4. The Formula of Thomas Bayes and Other Matters.- 4.1 On blood tests and Bayes’s formula.- 4.2 An urn problem.- 4.3 Laplace’s law of succession.- 4.4 Subjective probability.- 4.5 Questions of paternity.- 4.6 Exercises for Chapter 4.- 5 The Idea of Independence, with Applications.- 5.1 Independence of events.- 5.2 Waiting for the first head to show.- 5.3 On the likelihood of alien life.- 5.4 The monkey at the typewriter.- 5.5 Rare events do occur.- 5.6 Rare versus extraordinary events.- 5.7 Exercises for Chapter 5.- 6 A Little Bit About Games.- 6.1 The problem of points.- 6.2 Craps.- 6.3 Roulette.- 6.4 What are the odds?.- 6.5 Exercises for Chapter 6.- 7 Random Variables, Expectations, and More About Games.- 7.1 Random variables.- 7.2 The binomial random variable.- 7.3 The game of chuck-a-luck and de Méré’s problem of dice.- 7.4 The expectation of a random variable.- 7.5 Fair and unfair games.- 7.6 Gambling systems.- 7.7 Administering a blood test.- 7.8 Exercises for Chapter 7.- 8 Baseball Cards, The Law of Large Numbers, and Bad News for Gamblers.- 8.1 The coupon collector’s problem.- 8.2 Indicator variables and the expectation of a binomial variable.- 8.3 Independent random variables.- 8.4 The coupon collector’s problem solved.- 8.5 The Law of Large Numbers.- 8.6 The Law of Large Numbers and gambling.- 8.7 A gambler’s fallacy.- 8.8 The variance of a random variable.- 8.8.1 Appendix.- 8.8.2 The variance of the sum of independent random variables.- 8.8.3 The variance ofSn/n.- 8.9 Exercises for Chapter 8.- 9 From Traffic to Chocolate Chip Cookies with the Poisson Distribution.- 9.1 A traffic problem.- 9.2 The Poisson as an approximation to the binomial.- 9.3 Applications of the Poisson distribution.- 9.4 The Poisson process.- 9.5 Exercises for Chapter 9.- 10 The Desperate Case of the Gambler’s Ruin.- 10.1 Let’s go for a random walk.- 10.2 The gambler’s ruin problem.- 10.3 Bold play or timid play?.- 10.4 Exercises for Chapter 10.- 11 Breaking Sticks, Tossing Needles, and More: Probability on Continuous Sample Spaces.- 11.1 Choosing a number at random from an interval.- 11.2 Bus stop.- 11.3 The expectation of a continuous random variable.- 11.4 Normal numbers.- 11.5 Bertrand’s paradox.- 11.6 When do we have a triangle?.- 11.7 Buffon’s needle problem.- 11.8 Exercises for Chapter 11.- 12 Normal Distributions, and Order from Diversity via the Central Limit Theorem.- 12.1 Making sense of some data.- 12.2 The normal distributions.- 12.3 Some pleasant properties of normal distributions.- 12.4 The Central Limit Theorem.- 12.5 How many heads did you get?.- 12.6 Why so many quantities may be approximately normal.- 12.7 Exercises for Chapter 12.- 13 Random Numbers: What They Are and How to Use Them.- 13.1 What are random numbers?.- 13.2 When are digits random? Statistical randomness.- 13.3 Pseudo-random numbers.- 13.4 Random sequences arising from decimal expansions.- 13.5 The use of random numbers.- 13.6 The 1970 draft lottery.- 13.7 Exercises for Chapter 13.- 14 Computers and Probability.- 14.1 A little bit about computers.- 14.2 Frequency of zeros in a random sequence.- 14.3 Simulation of tossing a coin.- 14.4 Simulation of rolling a pair of dice.- 14.5 Simulation of the Buffon needle tosses.- 14.6 Monte Carlo estimate of ? using bombardment of a circle.- 14.7 Monte Carlo estimate for the broken stick problem.- 14.8 Monte Carlo estimate of a binomial probability.- 14.9 Monte Carlo estimate of the probability of winning at craps.- 14.10 Monte Carlo estimate of the gambler’s ruin probability.- 14.11 Constructing approximately normal random variables.- 14.12 Exercises for Chapter 14.- 15 Statistics: Applying Probability to Make Decisions.- 15.1 What statistics does.- 15.2 Lying with statistics?.- 15.3 Deciding between two probabilities.- 15.4 More complicated decisions.- 15.5 How many fish in the lake, and other problems of estimation.- 15.6 Polls and confidence intervals.- 15.7 Random sampling.- 15.8 Some concluding remarks.- 15.9 Exercises for Chapter 15.- 16 Roaming the Number Line with a Markov Chain: Dependence.- 16.1 A picnic in Alphaville?.- 16.2 One-dimensional random walks.- 16.3 The probability of ever returning “home”.- 16.4 About the gambler recouping her losses.- 16.5 The dying out of family names.- 16.6 The number of parties waiting for a taxi.- 16.7 Stationary distributions.- 16.8 Applications to genetics.- 16.9 Exercises for Chapter 16.- 17 The Brownian Motion, and Other Processes in Continuous Time.- 17.1 Processes in continuous time.- 17.2 A few computations for the Poisson process.- 17.3 The Brownian motion process.- 17.4 A few computations for Brownian motion.- 17.5 Brownian motion as a limit of random walks.- 17.6 Exercises for Chapter 17.- Answers to Exercises.

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Book SynopsisIntended as a companion for textbooks in mathematical methods for science and engineering, this book presents a large number of numerical topics and exercises together with discussions of methods for solving such problems using Mathematica(R).Trade ReviewFrom the reviews:"From a stylistic perspective the book strikes a comfortable balance between explanation and example which makes it easy to dip into and attractive to work through. For the eager reader there is always the promise of an interesting result after half an hour of labour. … The target audience of this book is likely to be a Physics undergraduate finishing his or her first year of study." (Dr. E. J. Grace, Contemporary Physics, Vol. 45 (2), 2004)"Initially this book has been designed as a companion to the undergraduate textbook ‘Mathematical methods’ … and later on developed into a self-contained introduction to the use of computer algebra system (CAS) Mathematica tailored specifically for undergraduate students in physics and related fields. … The book is written in a transparent manner and does not require any prior knowledge of physics for mastering computational techniques. … thanks to a massive array of carefully selected and nicely explained examples from undergraduate physics." (Yuri V. Rogovchenko, Zentralblatt MATH, Vol. 1028, 2004)"This book is intended to be a companion for textbooks in mathematical methods for undergraduate science and engineering students. It presents a number of numerical topics and exercises together with discussions of methods needed for solving problems with Mathematica. … In conclusion, this very well produced and illustrated book is heartily recommended … ." (André Hautot, Gary J. Long, Physicalia, Vol. 26 (1), 2004)Table of ContentsMathematica in a Nutshell / Vectors and Matrices in Mathematica / Integration / Infinite Series and Finite Sums / Numerical Solutions of ODE's: Theory / Numerical Solutions of ODE's: Examples Using Mathematica

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Book Synopsis1 Sphere Packings and Kissing Numbers.- 2 Coverings, Lattices and Quantizers.- 3 Codes, Designs and Groups.- 4 Certain Important Lattices and Their Properties.- 5 Sphere Packing and Error-Correcting Codes.- 6 Laminated Lattices.- 7 Further Connections Between Codes and Lattices.- 8 Algebraic Constructions for Lattices.- 9 Bounds for Codes and Sphere Packings.- 10 Three Lectures on Exceptional Groups.- 11 The Golay Codes and the Mathieu Groups.- 12 A Characterization of the Leech Lattice.- 13 Bounds on Kissing Numbers.- 14 Uniqueness of Certain Spherical Codes.- 15 On the Classification of Integral Quadratic Forms.- 16 Enumeration of Unimodular Lattices.- 17 The 24-Dimensional Odd Unimodular Lattices.- 18 Even Unimodular 24-Dimensional Lattices.- 19 Enumeration of Extremal Self-Dual Lattices.- 20 Finding the Closest Lattice Point.- 21 Voronoi Cells of Lattices and Quantization Errors.- 22 A Bound for the Covering Radius of the Leech Lattice.- 23 The Covering Radius of the Leech Lattice.- 24 Twenty-Three Constructions for the Leech Lattice.- 25 The Cellular Structure of the Leech Lattice.- 26 Lorentzian Forms for the Leech Lattice.- 27 The Automorphism Group of the 26-Dimensional Even Unimodular Lorentzian Lattice.- 28 Leech Roots and Vinberg Groups.- 29 The Monster Group and its 196884-Dimensional Space.- 30 A Monster Lie Algebra?.- Supplementary Bibliography.Trade ReviewThird Edition J.H. Conway and N.J.A. Sloane Sphere Packings, Lattices and Groups "This is the third edition of this reference work in the literature on sphere packings and related subjects. In addition to the content of the preceding editions, the present edition provides in its preface a detailed survey on recent developments in the field, and an exhaustive supplementary bibliography for 1988-1998. A few chapters in the main text have also been revised."—MATHEMATICAL REVIEWSTable of Contents1 Sphere Packings and Kissing Numbers.- 2 Coverings, Lattices and Quantizers.- 3 Codes, Designs and Groups.- 4 Certain Important Lattices and Their Properties.- 5 Sphere Packing and Error-Correcting Codes.- 6 Laminated Lattices.- 7 Further Connections Between Codes and Lattices.- 8 Algebraic Constructions for Lattices.- 9 Bounds for Codes and Sphere Packings.- 10 Three Lectures on Exceptional Groups.- 11 The Golay Codes and the Mathieu Groups.- 12 A Characterization of the Leech Lattice.- 13 Bounds on Kissing Numbers.- 14 Uniqueness of Certain Spherical Codes.- 15 On the Classification of Integral Quadratic Forms.- 16 Enumeration of Unimodular Lattices.- 17 The 24-Dimensional Odd Unimodular Lattices.- 18 Even Unimodular 24-Dimensional Lattices.- 19 Enumeration of Extremal Self-Dual Lattices.- 20 Finding the Closest Lattice Point.- 21 Voronoi Cells of Lattices and Quantization Errors.- 22 A Bound for the Covering Radius of the Leech Lattice.- 23 The Covering Radius of the Leech Lattice.- 24 Twenty-Three Constructions for the Leech Lattice.- 25 The Cellular Structure of the Leech Lattice.- 26 Lorentzian Forms for the Leech Lattice.- 27 The Automorphism Group of the 26-Dimensional Even Unimodular Lorentzian Lattice.- 28 Leech Roots and Vinberg Groups.- 29 The Monster Group and its 196884-Dimensional Space.- 30 A Monster Lie Algebra?.- Supplementary Bibliography.

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Book SynopsisInorganic Structural Chemistry describes the structural principles of inorganic molecules and solids using traditional concepts as well as modern approaches. It includes the systematic ordering of the recognized structure types, relationships amongst them, and the link between structure and properties.Trade Review"I found this book useful and I would use it in courses of chemistry or physics of the solid state, advanced inorganic chemistry for undergraduate and postgraduate students." (The Higher Education Academy Physical Sciences Centre, June 2008) "…quite useful for…advanced undergraduate and graduate chemistry students." (CHOICE, July 2007) " … very useful reading for graduate student coursework … recommend the work … with its compact yet broad coverage review of the subject." (Applied Organometallic Chemistry, December 2006)Table of ContentsPreface. 1 Introduction. 2 Description of Chemical Structures. 3 Symmetry. 4 Polymorphism and Phase Transitions. 5 Chemical Bonding and Lattice Energy. 6 The Effective Size of Atoms. 7 Ionic Compounds. 8 Molecular Structures I: Compounds of Main Group Elements. 9 Molecular Structures II: Compounds of Transition Metals. 10 Molecular Orbital Theory and Chemical Bonding in Solids. 11 The Element Structures of the Nonmetals. 12 Diamond-like Structures. 13 Polyanionic and Polycationic Compounds. Zintl Phases. 14 Packings of Spheres. Metal Structures. 15 The Sphere-packing Principle for Compounds. 16 Linked Polyhedra. 17 Packings of Spheres with Occupied Interstices. 18 Symmetry as the Organizing Principle for Crystal Structures. 19 Physical Properties of Solids. 20 Nanostructures. 21 Pitfalls and Linguistic Aberrations. References. Answers to the Problems. Index.

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Book SynopsisInorganic Structural Chemistry describes the structural principles of inorganic molecules and solids using traditional concepts as well as modern approaches. It includes the systematic ordering of the recognized structure types, relationships amongst them, and the link between structure and properties.Trade ReviewThis book is a good teaching resource. (Reviews, June 2008)Table of ContentsPreface. 1. Introduction. 2. Description of Chemical Structures. 3. Symmetry. 4. Polymorphism and Phase Transition. 5. Structure, Energy and Chemical Bonding. 6. The Effective Size of Atoms. 7. Ionic Compounds. 8. Molecular Structures I: Compounds of Main Group Elements. 9. Molecular Structures II: Compounds of Transition Metals. 10. Molecular Orbital Theory and Chemical Bonding in Solids. 11. The Elements Structures of the Nonmetals. 12. Diamonds-like Structures. 13. Polyaniotic and Polycationic Compounds, Zintl Phases. 14. Packing of Spheres, Metal Structures. 15. The Sphere-packing Principle for Compounds. 16. Linked Polyhedra. 17. Packings of Spheres with Occupied Interstices. 18. Symmetry as the Organizing Principle for Crystal Structures. 19. Physical Properties of Solids. 20. Nanostructures. 21. Pitfalls and Linguistic Aberrations. References. Answers to the Problems. Index.

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Book SynopsisIntroduction to Coordination Chemistry examines and explains how metals and molecules that bind as ligands interact, and the consequences of this assembly process. This book describes the chemical and physical properties and behavior of the complex assemblies that form, and applications that may arise as a result of these properties.Trade Review""Recommended. Lower-and upper-division undergraduates, two-year technical program students, and general readers." (Choice, 1 March 2011) "Overall then, I applaud this attempt to produce a slightly different and distinctive introduction to a major area of modern chemistry." (Reviews, December 2010)Table of ContentsPreface Preamble 1 The Central Atom 1.1 Key Concepts in Coordination Chemistry 1.2 A Who’s Who of Metal Ions 1.3 Metals in Molecules 1.4 The Road Ahead Concept Keys Further Reading 2 Ligands 2.1 Membership: Being a Ligand 2.2 Monodentate Ligands – The Simple Type 2.3 Greed is Good – Polydentate Ligands 2.4 Polynucleating Species – Molecular Bigamists 2.5 A Separate Race — Organometallic Species Concept Keys Further Reading 3 Complexes 3.1 The Central Metal Ion 3.2 Metal-Ligand Marriage 3.3 Holding On — The Nature of Bonding in Metal Complexes 3.4 Coupling – Polymetallic Complexes 3.5 Making Choices 3.6 Complexation Consequences Concept Keys Further Reading 4 Shape 4.1 Getting in Shape 4.2 Forms of Complex Life 4.3 Influencing Shape 4.4 Isomerism – Real 3D Effects 4.5 Sophisticated Shapes 4.6 Defining Shape Concept Keys Further Reading 5 Stability 5.1 The Makings of a Stable Relationship 5.2 Complexation – Will it Last? 5.3 Reactions Concept Keys Further Reading 6 Synthesis 6.1 Molecular Creation — Ways to Make Complexes 6.2 Core Metal Chemistry — Periodic Table Influences 6.3 Reactions Involving the Coordination Shell 6.4 Reactions Involving the Metal Oxidation State 6.5 Reactions Involving Coordinated 6.6 Organometallic Synthesis Concept Keys Further Reading 7 Properties 7.1 Finding Ways to Make Complexes Talk — Investigative Methods 7.2 Getting Physical — Methods and Outcomes 7.3 Probing the Life of Complexes — Using Physical Methods Concept Keys Further Reading 8 A Complex Life 8.1 Life’s a Metal Ion 8.2 Metalloproteins and Metalloenzymes 8.3 Doing What Comes Unnaturally 8.4 A Laboratory-free Approach — In Silico Prediction Concept Keys Further Reading 9 Complexes and Commerce 9.1 Kill or Cure? — Complexes as Drugs 9.2 How Much? — Analysing with Complexes 9.3 Profiting from Complexation 9.4 Being Green 9.5 Complex Futures Concept Keys Further Reading Appendix One Nomenclature Appendix Two Molecular Symmetry: The Point Group Index

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Book SynopsisMethods of Molecular Quantum Mechanics This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum chemistry calculations. Major features of the book include: Consistent use of the system of atomic units, essential for simplifying all mathematical formulae Introductory use of density matrix techniques for interpreting properties of many-body systems An introduction to valence bond methods with an explanation of the origin of the chemical bond A unified presentation of basic elements of atomic and molecular interactions The book is intended for advanced undergraduate and first-year graduate students in chemical physics, theoretical and quantum chemistry. In addition, it is relevant to students fTable of ContentsPreface. 1. Principles. 1.1 The Orbital Model. 1.2 Mathematical Methods. 1.3 Basic Postulates. 1.4 Physical Interpretation of the Basic Principles. 2. Matrices. 2.1 Definitions and Elementary Properties. 2.2 Properties of Determinants. 2.3 Special Matrices. 2.4 The Matrix Eigenvalue Problem. 3. Atomic Orbitals. 3.1 Atomic Orbitals as a Basis for Molecular Calculations. 3.2 Hydrogen-like Atomic Orbitals. 3.3 Slater-type Orbitals. 3.4 Gaussian-type Orbitals. 4. The Variation Method. 4.1 Variation Principles. 4.2 Nonlinear Parameters. 4.3 Linear Parameters and the Ritz Method. 4.4 Applications of the Ritz Method. 5. Spin. 5.1 The Zeeman Effect. 5.2 The Pauli Equations for One-electron Spin. 5.3 The Dirac Formula for N-electron Spin. 6. Antisymmetry of Many-electron Wavefunctions. 6.1 Antisymmetry Requirement and the Pauli Principle. 6.2 Slater Determinants. 6.3 Distributions Functions. 6.4 Average Values of Operators. 7. Self-consistent-field Calculations and Model Hamiltonians. 7.1 Elements of Hartree-Fock Theory for Closed Shells. 7.2 Roothaan Formulation of the LCAO-MO-SCF Equations. 7.3 Molecular Self-consistent-field Calculations. 7.4 Hückel Theory. 7.5 A Model for the One-dimensional Crystal. 8. Post-Hartree-Fock Methods. 8.1 Configuration Interaction. 8.2 Multiconfiguration Self-consistent-field. 8.3 Møller-Plesset Theory. 8.4 The MP2-R12 Method. 8.5 The CC-R12 Method. 8.6 Density Functional Theory. 9. Valence Bond Theory and the Chemical Bond. 9.1 The Born-Oppenheimer Approximation. 9.2 The Hydrogen Molecule H2. 9.3 The Origin of the Chemical Bond. 9.4 Valence Bond Theory and the Chemical Bond. 9.5 Hybridization and Molecular Structure. 9.6 Pauling’s Formula for Conjugated and Aromatic Hydrocarbons. 10. Elements of Rayleigh-Schroedinger Perturbation Theory. 10.1 Rayleigh-Schroedinger Perturbation Equations. 10.2 First-order Theory. 10.3 Second-order Theory. 10.4 Approximate E2 Calculations: The Hylleraas Functional. 10.5 Linear Pseudostates and Molecular Properties. 10.6 Quantum Theory of Magnetic Susceptibilities. 11. Atomic and Molecular Interactions. 11.1 The H-H Nonexpanded Interactions up to Second Order. 11.2 The H-H Expanded Interactions up to Second Order. 11.3 Molecular Interactions. 11.4 Van der Waals and Hydrogen Bonds. 11.5 The Keesom Interaction. 12. Symmetry. 12.1 Molecular Symmetry. 12.2 Group Theoretical Methods. 12.3 Illustrative Examples. References. Author Index. Subject Index.

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Book SynopsisA comprehensive, in-depth presentation of theoretical underpinnings and mathematical techniques This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source.Table of ContentsIntroduction to Molecular Dynamics and Chemical Kinetics Interaction Potentials. Relative Motion. Collisional Approach. Partition Functions. Transition State Theory. Generalized Transition State Theory. Theory for Unimolecular Reactions. Classical Dynamics. Nonadiabatic Transitions. Surface Kinetics. Chemical Reactions in Solution. Energetic Aspects of Solvent Effects on Solutes. Models for Chemical Reactions in Solution. Kramers' Theory. The Classical Model of Electron Transfer Reactions in Solution. Appendices. Index. Advanced Molecular Dynamics and Chemical Kinetics Second Quantization. Effective Hamiltonian Approaches. Semiclassical Theories. Wavepacket Propagation. Potential Energy Surfaces. The Reaction Path Method. Variational Transition State Theory. Quantum Theory for Rate Constants. Statistical and Phase Space Methods. Photodissociation. Density Operators. Evolution of a Total System. Nonequilibrium Solvation. Molecular Properties of Solvated Molecules. Magnetic Properties of Solvated Molecules. Quantum Model for Electron Transfer. Electron Transfer Coupling Elements. Electron Transfer Reactions Coupled to a Quantum Mechanical Radiation Field. Proton Transfer Reactions in Solution. Appendices. Bibliography. Index.

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Book SynopsisA foundation for quantitative perspectives and a framework for interpreting experimental observations. Researchers in the life sciences who are unaware of the origins of the fundamental concepts and theoretical constructs in ligand-receptor energetics may fail to recognize the hidden assumptions and premises in their interpretations of observed phenomena. This book offers a detailed exposition of these fundamentals and of the treatment of multiple equilibria in successive steps of the binding of ligands to receptors. It also describes the calculations and meanings of energetic quantities for ligand-receptor complexes. Ligand-Receptor Energetics is the only book on this topic that is both accessible to beginners and extremely useful for experienced investigators. It features numerous specific examples; tables of literature results; extensive, up-to-date thermodynamic data; graphical representations of ligand bonding concepts; and four helpful appendices. Topics coveredTable of ContentsNumber of Liganded Molecules. Affinities: From a Site Perspective. Affinities: From a Stoichiometric Perspective. Affinities: From a Ghost-Site Perspective. Facts and Fantasies from Graphical Analyses. Numerical Evaluations of Stoichiometric Binding Constants. Affinity Profiles. Thermodynamic Perspectives. Forces of Interaction. Molecular Scenarios. Appendices. Index.

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Book SynopsisA practical, comprehensive reference for relativistic quantum chemistry Relativistic Effects in Chemistry is a comprehensive reference, and the only book to provide comprehensive computational results of all covered species. Covering all aspects of relativistic quantum chemistry, this set is split into two volumes for ease of use: Part A describes basic theory and techniques used to study the relativistic effects of chemical bonding and spectroscopic properties of molecules containing both main group and transition metal atoms; Part B describes very heavy atoms, and provides results of computations on clusters, halides, hydrides, chalconides, lanthanides, and actinides, including metals in fullerene cages.Trade Review"This book represents an invaluable source in relativistic quantum chemistry and is recommended warmly to anyone with an interest in this area . . .it fills a gap in the literature that has existed far too long."---- Chemistry in Britain

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Book SynopsisA two-semester text for advanced undergraduate chemistry The Introduction to Molecular Dynamics and Chemical Kinetics + Advanced Molecular Dynamics and Chemical Kinetics: 2 Volume Set provides complete guidance throughout a two-semester course. Beginning with molecular reaction dynamics and chemical kinetics, each book breaks complex theory into easily-comprehended concepts. Solved exercises provide clear examples for calculations, bonding, predictions, and other physical phenomenon, while challenging problem sets allow students to gauge their levels of understanding and revisit difficult topics along the way.Table of ContentsIntroduction to Molecular Dynamics and Chemical Kinetics Interaction Potentials. Relative Motion. Collisional Approach. Partition Functions. Transition State Theory. Generalized Transition State Theory. Theory for Unimolecular Reactions. Classical Dynamics. Nonadiabatic Transitions. Surface Kinetics. Chemical Reactions in Solution. Energetic Aspects of Solvent Effects on Solutes. Models for Chemical Reactions in Solution. Kramers' Theory. The Classical Model of Electron Transfer Reactions in Solution. Appendices. Index. Advanced Molecular Dynamics and Chemical Kinetics Second Quantization. Effective Hamiltonian Approaches. Semiclassical Theories. Wavepacket Propagation. Potential Energy Surfaces. The Reaction Path Method. Variational Transition State Theory. Quantum Theory for Rate Constants. Statistical and Phase Space Methods. Photodissociation. Density Operators. Evolution of a Total System. Nonequilibrium Solvation. Molecular Properties of Solvated Molecules. Magnetic Properties of Solvated Molecules. Quantum Model for Electron Transfer. Electron Transfer Coupling Elements. Electron Transfer Reactions Coupled to a Quantum Mechanical Radiation Field. Proton Transfer Reactions in Solution. Appendices. Bibliography. Index.

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Book SynopsisWritten by an internationally acknowledged expert in the field, this book provides an overview of all major types of spin-bearing radicals, important intermediates in organic reactions. Many new synthetic methods involving radicals have been developed and discussed in the past five years; this is the only source book that focuses on the physical-organic aspects of radical chemistry.Table of ContentsBasic Concepts of Free Radicals. Radical Reactions. The Characterization of Radicals and Radical Pairs by ESR and CIDNP. Anion Radicals. Cation Radicals. Ion Radical Pairs and Electron Transfer. Triplets and Higher Multiplets. Index.

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Book SynopsisSince it was first published in 1967, the highly regarded Topics in Stereochemistry series has consistently reflected the state of the art in the field and provided readers with a coherent framework for the conceptual, theoretical, and practical aspects of modern stereochemistry. With the new series editor, Scott E. Denmark, at the helm, Volume 22 continues to offer important insights into the evolution of stereochemistry and its future direction. Written by internationally recognized leaders in their respective fields, this volume introduces readers to some of the most intensely studied topics in research laboratories today. Along with the fundamental principles of chirality, the authors describe exciting new applications of stereochemistry in synthetic organic, physical organic, and bioorganic chemistry. They cover cutting-edge research in areas such as asymmetric catalysis, reactions with catalytic antibodies, and stereoelectronic control of organic reactioTrade ReviewFrom the review of the series: "...This excellent series is highly recommended to all chemists and is a requisite for all chemistry libraries. (Journal of Medicinal Chemistry) "It is...welcome that, with the latest two volumes reviews here, we see a relaunch of the series.... It is beyond question that these two further volumes, like the others, should be in every library." (Angewandte Chemie International Edition, Vol. 42, No 13, April 4, 2003) "..the first volume in the relaunch of this extraordinarily useful but temporarily dormant series...Denmark has stepped forward to take on editorial duties, and he has done a splendid job...this volume belongs in the library of every college and university where organic chemistry is taught...a personal copy should be on the shelf of every scientist who is working in one or more of the areas covered and in the personal library of any professor who teaches advanced level courses..." (Journal of the American Chemical Society, Vol. 125, No. 28)Table of ContentsMolecular Chirality (K. Mislow). Stereoselective Reactions with Catalytic Antibodies (D. Hilvert). Stereoelectronic Effects of the Group 4 Metal Substituents in Organic Chemistry (J. White & C. Clark). Asymmetric Catalysis with Chiral Lanthanoid Complexes (M. Shibasaki & H. Sasai). Asymmetric Amplification (D. Fenwick & H. Kagan). Indexes.

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Book SynopsisThe application of mathematical models to molecules has now reached maturity. Scientists as diverse as astrophysicists, biologists, chemists, materials scientists and zoologists can reach for their PC, Mac or laptop to model molecular phenomena of unbelievable complexity. Following the highly successful first edition of Modelling Molecular Structures, this newly updated edition is your guide through the myriad of applications for molecular modelling. This easy-to-read, highly illustrated text covers all areas of molecular modelling, including molecular dynamics, quantum mechanics, and the Hartree-Fock self-consistent field model, providing background information and critically discussing the latest techniques in the field. Covering developments in the field since the first publication, this title also includes updated text and new material on: * Molecular Dynamics * Dealing with the Solvent This title is an indispensable introduction for all chemists, materials scieTrade Review"this excellent handbook should be on the desk of all interested in the use of computational methods in chemistry..." --Applied Organometallic Chemistry, March 2001Table of ContentsSeries Preface Preface to the First Edition Preface to the Second Edition Prerequisites Molecular Mechanics Dynamics The Hydrogen Molecule Ion The Hydrogen Molecule The Electron Density The Hartree-Fock Model The Hückel Model Neglect of Differential Overlap Models Basis Sets Ab Initio Packages Electron Correlation Slater's X Model Density Functional Therory Potential Energy Surfaces Dealing with the Solvent Primary Properties and their Derivatives Induced Properties Miscellany References Index

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Book SynopsisEach volume in this series focuses on selected areas and presents a collection of reviews which are fundamental to the further developments in the field. This book surveys the different classes of molecular assemblies which build molecular solids.Table of ContentsSelf-assembly of Surfactant Molecules on Solid Surfaces (A. Ulman). Design and Synthesis of Complex Conjugated Polymers (T. Swager). Zeolite as a Medium for Photochemical Reactions (V. Ramamurthy, et al.). Statistically Significant Conclusions from the Cambridge Structural Database (K. Wheeler). Strategies for the Design and Assembly of Hydrogen-bonded Aggregates in the Solid State (D. Chin, et al.). Index.

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Book SynopsisWith the development of sophisticated program packages, advanced computational electronic-structure theory has become a practical tool for nonspecialists at universities and in industry. This book provides a technical account of the subject.Trade Review"...the most complete and satisfying presentation of the actual armament involved in the computational approach to electronic structure that I have seen, and should be available to all students and researchers who wish to understand the basis of...molecular electronic structure methods." (Physics Today, December 2001)Table of ContentsSecond Quantization. Spin in Second Quantization. Orbital Rotations. Exact and Approximate Wave Functions. The Standard Models. Atomic Basis Functions. Short-Range Interactions and Orbital Expansions. Gaussian Basis Sets. Molecular Integral Evaluation. Hartree-Fock Theory. Configuration-Interaction Theory. Multiconfigurational Self-Consistent Field Theory. Coupled-Cluster Theory. Perturbation Theory. Calibration of the Electronic-Structure Models. List of Acronyms. Index.

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Book SynopsisUsed in materials science, physical chemistry and physics, density functional methods provide a unifying description of electronic properties applicable to all materials while also giving specific information on the system under study. A large number of very different materials and systems (atoms, molecules, macromolecules, clusters, bulk solids, surfaces and interfaces) are presently being studied with methods based on density functional formalism. Density Functional Methods in Chemistry and Materials Science reports the results of this research. This book will be of particular interest to those research materials science from a theoretical standpoint. This work will demonstrate how the formalism has become a methodology leading to useful information on structural and electronic properties of a broad range of materials.Table of ContentsPartial table of contents: Acidity and Basicity: The Role of Electronegativity, Hardness and Softness (P. Geerlings, et al.). Some Recent Density-Functional Studies of Molecular Systems (M. Springborg). Clusters - A Density-Functional Story (R. Jones). Calculations of EPR Parameters and Radical-Matrix Interactions (L. Eriksson). Structural and Electronic Properties of Polymeric Systems (M. Springborg). Electronic Structure Calculations for Crystalline Materials (V. Eyert). Point Defects in Solids (M. Puska & M. Nieminen). Cluster Expansions: The Link Between Density-Functional Methods and Alloy Thermodynamics. Index.

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Book SynopsisInorganic Chemistry This series reflects the breadth of modern research in inorganic chemistry and fulfils the need for advanced texts. The series covers the whole range of inorganic and physical chemistry, solid state chemistry, coordination chemistry, main group chemistry and bioinorganic chemistry. Chemical Bonds A Dialog Jeremy K.Table of ContentsPartial table of contents: What is the Nature of the Chemical Bond? What is the Basis of the Model We Use to Describe the Orbital Structure of Molecules? Why Does the Molecular Orbital Model Often Give the Wrong Products of Dissociation? How Important are D Orbitals in Main Group Chemistry? What is the Metallic Bond? Is the Electronic Description of Solids Just Like That for Large Molecules? What is the Origin of Hückel's Rule? What is the Origin of Steric Repulsion? What is Behind the VSEPR Scheme? Epilogue. Index.

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Book SynopsisThe electronic-structural calculations of the properties of specific materials have become increasingly important since the 1970s. This book focuses equally on the different computational methods in relation to traditional quantum chemistry and solid-state physics.Table of ContentsIntroduction; Operators; Eigenvalues and eigen funtions; Factorization, time- and spin-dependence; Variational principle, Lagrange multipliers; Perturbation theory; Symmetry and group theory; The Schrödinger equation and the Born-Oppenheimer approximation; The Hartree, Hartree-Fock and Hartree-Fock-Roothaan methods; Basis Sets; Semiempirical methods; Creation and annihilation operators; Correlation effects; Where are the electrons and atoms?; Density functional theory; Some simplifications and technical details; Green's Function; Acidity and basicity, hardness and softness; Periodicity and band structures; Structure and forces; Vibrations; Electronic excitations; Relativistic Effects; Molecules and solids in electromagnetic fields; Impurities; Surface and interfaces; Non-periodic, extended systems; Phase diagrams; Clusters; Macromolecules; Interactions; Solvation; Relativistic effects;

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Book SynopsisThe electronic-structural calculations of the properties of specific materials have become increasingly important since the 1970s. This book focuses equally on the different computational methods in relation to traditional quantum chemistry and solid-state physics.Trade Review"..an admirable attempt to cover the whole of modern electronic-structure calculations and is a must-have for anyone studying or actively researching in this field." (Contemporary Physics, Vol.43, No.3, 2002)Table of ContentsPRELIMINARIES. Operators. Eigenvalues and Eigenfunctions. Factorization; Time and Spin Dependence. Variational Principle; Lagrange Multipliers. Perturbation Theory. Symmetry and Group Theory. BASIC METHODS. The Schrödinger Equation and the Born-Oppenheimer Approximation. The Hartree, Hartree-Fock, and Hartree-Fock-Roothaan Methods. Basis Sets. Semiempirical Methods. Creation and Annihilation Operators. Correlation Effects. Where are the Electrons and Atoms? Density Functional Theory. Some Simplifications and Technical Details. Green's Function. SPECIAL PROPERTIES. Acidity and Basicity; Hardness and Softness. Periodicity and Band Structures. Structure and Forces. Vibrations. Electronic Excitations. Relativistic Effects. Molecules and Solids in Electromagnetic Fields. SPECIAL SYSTEMS. Impurities. Surfaces and Interfaces. Non-Periodic, Extended Systems. Phase Diagrams. Clusters. Macromolecules. Interactions. Solvation. References. Index.

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Book SynopsisThis text enables the reader to discuss everyday scientific topics in terms of the basic properties of the atoms, molecules, and polymer chains that go to make up a material. It also discusses the interactions between these fundamental building blocks.Trade Review"the book is a valuable contribution to understanding the behavior of solids, liquids and gases..." --Colloid Polymer Science, June 2000 "An achievement of the author is the presentation of such sophisticated material in an interesting way." --High Temperatures - High Pressures, Vol 32/4, 2000Table of ContentsDescribing Macroscopic Systems. Thermodynamics. Résumé of Classical Mechanics. Modeling Simple Solids (i). Introduction to Quantum Mechanics. Electric Multipoles, Polarizabilities and Intermolecular Forces. Some Statistical Ideas. Applications of the Boltzmann Distribution. Modeling Simple Solids (ii). Molecular Mechanics. Molecular Dynamics and Monte Carlo Techniques. The Ideal Monatomic Gas. Quantum Gases. Introduction to Statistical Thermodynamics. Modeling Atoms. Diatomics. Quantum Modeling of Larger Systems. Describing Electron Correlation. The Band Theory of Solids. Modeling Polymeric Materials. Modeling Liquids. Appendices. Suggestions for Further Reading. Index.

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