{"product_id":"principles-and-practices-of-molecular-properties-9780470725627","title":"Principles and Practices of Molecular Properties","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eFocusing on spectroscopic properties of molecular systems,  Quantum Modeling of Molecular Materials presents the state-of-the-art methods in theoretical chemistry that are used to determine molecular properties relevant to different spectroscopies.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cp\u003ePreface xi\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Introduction 1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Quantum Mechanics 11\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 Fundamentals 11\u003c\/p\u003e \u003cp\u003e2.1.1 Postulates of Quantum Mechanics 11\u003c\/p\u003e \u003cp\u003e2.1.2 Lagrangian and Hamiltonian Formalisms 11\u003c\/p\u003e \u003cp\u003e2.1.3 Wave Functions and Operators 18\u003c\/p\u003e \u003cp\u003e2.2 Time Evolution of Wave Functions 22\u003c\/p\u003e \u003cp\u003e2.3 Time Evolution of Expectation Values 25\u003c\/p\u003e \u003cp\u003e2.4 Variational Principle 27\u003c\/p\u003e \u003cp\u003eFurther Reading 29\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Particles and Fields 31\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Microscopic Maxwell’s Equations 32\u003c\/p\u003e \u003cp\u003e3.1.1 General Considerations 32\u003c\/p\u003e \u003cp\u003e3.1.2 The Stationary Case 34\u003c\/p\u003e \u003cp\u003e3.1.3 The General Case 38\u003c\/p\u003e \u003cp\u003e3.1.4 Electromagnetic Potentials and Gauge Freedom 39\u003c\/p\u003e \u003cp\u003e3.1.5 Electromagnetic Waves and Polarization 41\u003c\/p\u003e \u003cp\u003e3.1.6 Electrodynamics: Relativistic and Nonrelativistic Formulations 45\u003c\/p\u003e \u003cp\u003e3.2 Particles in Electromagnetic Fields 48\u003c\/p\u003e \u003cp\u003e3.2.1 The Classical Mechanical Hamiltonian 48\u003c\/p\u003e \u003cp\u003e3.2.2 The Quantum-Mechanical Hamiltonian 52\u003c\/p\u003e \u003cp\u003e3.3 Electric and Magnetic Multipoles 57\u003c\/p\u003e \u003cp\u003e3.3.1 Multipolar Gauge 57\u003c\/p\u003e \u003cp\u003e3.3.2 Multipole Expansions 59\u003c\/p\u003e \u003cp\u003e3.3.3 The Electric Dipole Approximation and Beyond 63\u003c\/p\u003e \u003cp\u003e3.3.4 Origin Dependence of Electric and Magnetic Multipoles 64\u003c\/p\u003e \u003cp\u003e3.3.5 Electric Multipoles 65\u003c\/p\u003e \u003cp\u003e3.3.5.1 General Versus Traceless Forms 65\u003c\/p\u003e \u003cp\u003e3.3.5.2 What We Can Learn from Symmetry 68\u003c\/p\u003e \u003cp\u003e3.3.6 Magnetic Multipoles 69\u003c\/p\u003e \u003cp\u003e3.3.7 Electric Dipole Radiation 70\u003c\/p\u003e \u003cp\u003e3.4 Macroscopic Maxwell’s Equations 72\u003c\/p\u003e \u003cp\u003e3.4.1 Spatial Averaging 72\u003c\/p\u003e \u003cp\u003e3.4.2 Polarization and Magnetization 73\u003c\/p\u003e \u003cp\u003e3.4.3 Maxwell’s Equations in Matter 77\u003c\/p\u003e \u003cp\u003e3.4.4 Constitutive Relations 79\u003c\/p\u003e \u003cp\u003e3.5 Linear Media 81\u003c\/p\u003e \u003cp\u003e3.5.1 Boundary Conditions 82\u003c\/p\u003e \u003cp\u003e3.5.2 Polarization in Linear Media 86\u003c\/p\u003e \u003cp\u003e3.5.3 Electromagnetic Waves in a Linear Medium 92\u003c\/p\u003e \u003cp\u003e3.5.4 Frequency Dependence of the Permittivity 96\u003c\/p\u003e \u003cp\u003e3.5.4.1 Kramers–Kronig Relations 97\u003c\/p\u003e \u003cp\u003e3.5.4.2 Relaxation in the Debye Model 98\u003c\/p\u003e \u003cp\u003e3.5.4.3 Resonances in the Lorentz Model 101\u003c\/p\u003e \u003cp\u003e3.5.4.4 Refraction and Absorption 105\u003c\/p\u003e \u003cp\u003e3.5.5 Rotational Averages 107\u003c\/p\u003e \u003cp\u003e3.5.6 A Note About Dimensions, Units, and Magnitudes 110\u003c\/p\u003e \u003cp\u003eFurther Reading 111\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Symmetry 113\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Fundamentals 113\u003c\/p\u003e \u003cp\u003e4.1.1 Symmetry Operations and Groups 113\u003c\/p\u003e \u003cp\u003e4.1.2 Group Representation 117\u003c\/p\u003e \u003cp\u003e4.2 Time Symmetries 120\u003c\/p\u003e \u003cp\u003e4.3 Spatial Symmetries 125\u003c\/p\u003e \u003cp\u003e4.3.1 Spatial Inversion 125\u003c\/p\u003e \u003cp\u003e4.3.2 Rotations 127\u003c\/p\u003e \u003cp\u003eFurther Reading 134\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Exact-State Response Theory 135\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 Responses in Two-Level System 135\u003c\/p\u003e \u003cp\u003e5.2 Molecular Electric Properties 145\u003c\/p\u003e \u003cp\u003e5.3 Reference-State Parameterizations 151\u003c\/p\u003e \u003cp\u003e5.4 Equations of Motion 156\u003c\/p\u003e \u003cp\u003e5.4.1 Time Evolution of Projection Amplitudes 157\u003c\/p\u003e \u003cp\u003e5.4.2 Time Evolution of Rotation Amplitudes 159\u003c\/p\u003e \u003cp\u003e5.5 Response Functions 163\u003c\/p\u003e \u003cp\u003e5.5.1 First-Order Properties 166\u003c\/p\u003e \u003cp\u003e5.5.2 Second-Order Properties 166\u003c\/p\u003e \u003cp\u003e5.5.3 Third-Order Properties 169\u003c\/p\u003e \u003cp\u003e5.5.4 Fourth-Order Properties 174\u003c\/p\u003e \u003cp\u003e5.5.5 Higher-Order Properties 179\u003c\/p\u003e \u003cp\u003e5.6 Dispersion 179\u003c\/p\u003e \u003cp\u003e5.7 Oscillator Strength and Sum Rules 183\u003c\/p\u003e \u003cp\u003e5.8 Absorption 185\u003c\/p\u003e \u003cp\u003e5.9 Residue Analysis 190\u003c\/p\u003e \u003cp\u003e5.10 Relaxation 194\u003c\/p\u003e \u003cp\u003e5.10.1 Density Operator 195\u003c\/p\u003e \u003cp\u003e5.10.2 Liouville Equation 196\u003c\/p\u003e \u003cp\u003e5.10.3 Density Matrix from Perturbation Theory 200\u003c\/p\u003e \u003cp\u003e5.10.4 Linear Response Functions from the Density Matrix 201\u003c\/p\u003e \u003cp\u003e5.10.5 Nonlinear Response Functions from the Density Matrix 204\u003c\/p\u003e \u003cp\u003e5.10.6 Relaxation in Wave Function Theory 204\u003c\/p\u003e \u003cp\u003e5.10.7 Absorption Cross Section 207\u003c\/p\u003e \u003cp\u003e5.10.8 Einstein Coefficients 210\u003c\/p\u003e \u003cp\u003eFurther Reading 211\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Electronic and Nuclear Contributions to Molecular Properties 213\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6.1 Born–Oppenheimer Approximation 213\u003c\/p\u003e \u003cp\u003e6.2 Separation of Response Functions 216\u003c\/p\u003e \u003cp\u003e6.3 Molecular Vibrations and Normal Coordinates 221\u003c\/p\u003e \u003cp\u003e6.4 Perturbation Theory for Vibrational Wave Functions 225\u003c\/p\u003e \u003cp\u003e6.5 Zero-Point Vibrational Contributions to Properties 227\u003c\/p\u003e \u003cp\u003e6.5.1 First-Order Anharmonic Contributions 227\u003c\/p\u003e \u003cp\u003e6.5.2 Importance of Zero-Point Vibrational Corrections 231\u003c\/p\u003e \u003cp\u003e6.5.3 Temperature Effects 234\u003c\/p\u003e \u003cp\u003e6.6 Pure Vibrational Contributions to Properties 235\u003c\/p\u003e \u003cp\u003e6.6.1 Perturbation Theory Approach 235\u003c\/p\u003e \u003cp\u003e6.6.2 Pure Vibrational Effects from an Analysis of the Electric-Field Dependence of the Molecular Geometry 238\u003c\/p\u003e \u003cp\u003e6.7 Adiabatic Vibronic Theory for Electronic Excitation Processes 244\u003c\/p\u003e \u003cp\u003e6.7.1 Franck–Condon Integrals 248\u003c\/p\u003e \u003cp\u003e6.7.2 Vibronic Effects in a Diatomic System 250\u003c\/p\u003e \u003cp\u003e6.7.3 Linear Coupling Model 252\u003c\/p\u003e \u003cp\u003e6.7.4 Herzberg–Teller Corrections and Vibronically Induced Transitions 252\u003c\/p\u003e \u003cp\u003eFurther Reading 253\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Approximate Electronic State Response Theory 255\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e7.1 Reference State Parameterizations 255\u003c\/p\u003e \u003cp\u003e7.1.1 Single Determinant 255\u003c\/p\u003e \u003cp\u003e7.1.2 Configuration Interaction 263\u003c\/p\u003e \u003cp\u003e7.1.3 Multiconfiguration Self-Consistent Field 266\u003c\/p\u003e \u003cp\u003e7.1.4 Coupled Cluster 268\u003c\/p\u003e \u003cp\u003e7.2 Equations of Motion 271\u003c\/p\u003e \u003cp\u003e7.2.1 Ehrenfest Theorem 271\u003c\/p\u003e \u003cp\u003e7.2.2 Quasi-Energy Derivatives 275\u003c\/p\u003e \u003cp\u003e7.3 Response Functions 276\u003c\/p\u003e \u003cp\u003e7.3.1 Single Determinant Approaches 276\u003c\/p\u003e \u003cp\u003e7.3.2 Configuration Interaction 281\u003c\/p\u003e \u003cp\u003e7.3.3 Multiconfiguration Self-Consistent Field 281\u003c\/p\u003e \u003cp\u003e7.3.4 Matrix Structure in the SCF, CI, and MCSCF Approximations 281\u003c\/p\u003e \u003cp\u003e7.3.5 Coupled Cluster 285\u003c\/p\u003e \u003cp\u003e7.4 Residue Analysis 288\u003c\/p\u003e \u003cp\u003e7.5 Relaxation 291\u003c\/p\u003e \u003cp\u003eFurther Reading 293\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Response Functions and Spectroscopies 295\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e8.1 Nuclear Interactions 296\u003c\/p\u003e \u003cp\u003e8.1.1 Nuclear Charge Distribution 296\u003c\/p\u003e \u003cp\u003e8.1.2 Hyperfine Structure 301\u003c\/p\u003e \u003cp\u003e8.1.2.1 Nuclear Magnetic Dipole Moment 301\u003c\/p\u003e \u003cp\u003e8.1.2.2 Nuclear Electric Quadrupole Moment 305\u003c\/p\u003e \u003cp\u003e8.2 Zeeman Interaction and Electron Paramagnetic Resonance 310\u003c\/p\u003e \u003cp\u003e8.3 Polarizabilities 317\u003c\/p\u003e \u003cp\u003e8.3.1 Linear Polarizability 317\u003c\/p\u003e \u003cp\u003e8.3.1.1 Weak Intermolecular Forces 321\u003c\/p\u003e \u003cp\u003e8.3.2 Nonlinear Polarizabilities 325\u003c\/p\u003e \u003cp\u003e8.4 Magnetizability 326\u003c\/p\u003e \u003cp\u003e8.4.1 The Origin Dependence of the Magnetizability 328\u003c\/p\u003e \u003cp\u003e8.4.2 Magnetizabilities from Magnetically Induced Currents 331\u003c\/p\u003e \u003cp\u003e8.4.3 Isotropic Magnetizabilities and Pascal’s Rule 332\u003c\/p\u003e \u003cp\u003e8.5 Electronic Absorption and Emission Spectroscopies 335\u003c\/p\u003e \u003cp\u003e8.5.1 Visible and Ultraviolet Absorption 338\u003c\/p\u003e \u003cp\u003e8.5.2 Fluorescence Spectroscopy 343\u003c\/p\u003e \u003cp\u003e8.5.3 Phosphorescence 344\u003c\/p\u003e \u003cp\u003e8.5.4 Multiphoton Absorption 347\u003c\/p\u003e \u003cp\u003e8.5.4.1 Multiphoton Absorption Cross Sections 348\u003c\/p\u003e \u003cp\u003e8.5.4.2 Few-State Models for Two-Photon Absorption Cross Section 350\u003c\/p\u003e \u003cp\u003e8.5.4.3 General Multiphoton Absorption Processes 351\u003c\/p\u003e \u003cp\u003e8.5.5 X-ray Absorption 354\u003c\/p\u003e \u003cp\u003e8.5.5.1 Core-Excited States 355\u003c\/p\u003e \u003cp\u003e8.5.5.2 Field Polarization 358\u003c\/p\u003e \u003cp\u003e8.5.5.3 Static Exchange Approximation 360\u003c\/p\u003e \u003cp\u003e8.5.5.4 Complex or Damped Response Theory 362\u003c\/p\u003e \u003cp\u003e8.6 Birefringences and Dichroisms 364\u003c\/p\u003e \u003cp\u003e8.6.1 Natural Optical Activity 366\u003c\/p\u003e \u003cp\u003e8.6.2 Electronic Circular Dichroism 372\u003c\/p\u003e \u003cp\u003e8.6.3 Nonlinear Birefringences 375\u003c\/p\u003e \u003cp\u003e8.6.3.1 Magnetic Circular Dichroism 376\u003c\/p\u003e \u003cp\u003e8.6.3.2 Electric Field Gradient-Induced Birefringence 379\u003c\/p\u003e \u003cp\u003e8.7 Vibrational Spectroscopies 381\u003c\/p\u003e \u003cp\u003e8.7.1 Infrared Absorption 381\u003c\/p\u003e \u003cp\u003e8.7.1.1 Double-Harmonic Approximation 381\u003c\/p\u003e \u003cp\u003e8.7.1.2 Anharmonic Corrections 383\u003c\/p\u003e \u003cp\u003e8.7.2 Vibrational Circular Dichroism 384\u003c\/p\u003e \u003cp\u003e8.7.3 Raman Scattering 388\u003c\/p\u003e \u003cp\u003e8.7.3.1 Raman Scattering from a Classical Point of View 388\u003c\/p\u003e \u003cp\u003e8.7.3.2 Raman Scattering from a Quantum Mechanical Point of View 392\u003c\/p\u003e \u003cp\u003e8.7.4 Vibrational Raman Optical Activity 402\u003c\/p\u003e \u003cp\u003e8.8 Nuclear Magnetic Resonance 408\u003c\/p\u003e \u003cp\u003e8.8.1 The NMR Experiment 408\u003c\/p\u003e \u003cp\u003e8.8.2 NMR Parameters 413\u003c\/p\u003e \u003cp\u003eFurther Reading 417\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendicies\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eA Abbreviations 419\u003c\/p\u003e \u003cp\u003eB Units 421\u003c\/p\u003e \u003cp\u003e\u003cb\u003eC Second Quantization 423\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eC.1 Creation and Annihilation Operators 423\u003c\/p\u003e \u003cp\u003eC.2 Fock Space 425\u003c\/p\u003e \u003cp\u003eC.3 The Number Operator 426\u003c\/p\u003e \u003cp\u003eC.4 The Electronic Hamiltonian on Second-Quantized Form 427\u003c\/p\u003e \u003cp\u003eC.5 Spin in Second Quantization 429\u003c\/p\u003e \u003cp\u003eD Fourier Transforms 431\u003c\/p\u003e \u003cp\u003eE Operator Algebra 435\u003c\/p\u003e \u003cp\u003eF Spin Matrix Algebra 439\u003c\/p\u003e \u003cp\u003eG Angular Momentum Algebra 441\u003c\/p\u003e \u003cp\u003eH Variational Perturbation Theory 445\u003c\/p\u003e \u003cp\u003e\u003cb\u003eI Two-Level Atom 451\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eI.1 Rabi Oscillations 452\u003c\/p\u003e \u003cp\u003eI.2 Time-Dependent Perturbation Theory 454\u003c\/p\u003e \u003cp\u003eI.3 The Quasi-energy Approach 455\u003c\/p\u003e \u003cp\u003eIndex 457\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49402419741015,"sku":"9780470725627","price":137.66,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9780470725627.jpg?v=1730480343","url":"https:\/\/bookcurl.com\/products\/principles-and-practices-of-molecular-properties-9780470725627","provider":"Book Curl","version":"1.0","type":"link"}