{"product_id":"essentials-of-computational-chemistry-9780470091821","title":"Essentials of Computational Chemistry","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003eEssentials of Computational Chemistry, Second Edition provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of examples and applications are included drawn from all key areas.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cp\u003ePreface to the First Edition xv\u003c\/p\u003e \u003cp\u003ePreface to the Second Edition xix\u003c\/p\u003e \u003cp\u003eAcknowledgments xxi\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 What are Theory, Computation, and Modeling? 1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1.1 Definition of Terms 1\u003c\/p\u003e \u003cp\u003e1.2 Quantum Mechanics 4\u003c\/p\u003e \u003cp\u003e1.3 Computable Quantities 5\u003c\/p\u003e \u003cp\u003e1.3.1 Structure 5\u003c\/p\u003e \u003cp\u003e1.3.2 Potential Energy Surfaces 6\u003c\/p\u003e \u003cp\u003e1.3.3 Chemical Properties 10\u003c\/p\u003e \u003cp\u003e1.4 Cost and Efficiency 11\u003c\/p\u003e \u003cp\u003e1.4.1 Intrinsic Value 11\u003c\/p\u003e \u003cp\u003e1.4.2 Hardware and Software 12\u003c\/p\u003e \u003cp\u003e1.4.3 Algorithms 14\u003c\/p\u003e \u003cp\u003e1.5 Note on Units 15\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 15\u003c\/p\u003e \u003cp\u003eReferences 16\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Molecular Mechanics 17\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 History and Fundamental Assumptions 17\u003c\/p\u003e \u003cp\u003e2.2 Potential Energy Functional Forms 19\u003c\/p\u003e \u003cp\u003e2.2.1 Bond Stretching 19\u003c\/p\u003e \u003cp\u003e2.2.2 Valence Angle Bending 21\u003c\/p\u003e \u003cp\u003e2.2.3 Torsions 22\u003c\/p\u003e \u003cp\u003e2.2.4 van der Waals Interactions 27\u003c\/p\u003e \u003cp\u003e2.2.5 Electrostatic Interactions 30\u003c\/p\u003e \u003cp\u003e2.2.6 Cross Terms and Additional Non-bonded Terms 34\u003c\/p\u003e \u003cp\u003e2.2.7 Parameterization Strategies 36\u003c\/p\u003e \u003cp\u003e2.3 Force-field Energies and Thermodynamics 39\u003c\/p\u003e \u003cp\u003e2.4 Geometry Optimization 40\u003c\/p\u003e \u003cp\u003e2.4.1 Optimization Algorithms 41\u003c\/p\u003e \u003cp\u003e2.4.2 Optimization Aspects Specific to Force Fields 46\u003c\/p\u003e \u003cp\u003e2.5 Menagerie of Modern Force Fields 50\u003c\/p\u003e \u003cp\u003e2.5.1 Available Force Fields 50\u003c\/p\u003e \u003cp\u003e2.5.2 Validation 59\u003c\/p\u003e \u003cp\u003e2.6 Force Fields and Docking 62\u003c\/p\u003e \u003cp\u003e2.7 Case Study: (2\u003ci\u003eR\u003c\/i\u003e\u003csup\u003e∗\u003c\/sup\u003e,4\u003ci\u003eS\u003c\/i\u003e\u003csup\u003e∗\u003c\/sup\u003e)-1-Hydroxy-2,4-dimethylhex-5-ene 64\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 66\u003c\/p\u003e \u003cp\u003eReferences 67\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Simulations of Molecular Ensembles 69\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Relationship Between MM Optima and Real Systems 69\u003c\/p\u003e \u003cp\u003e3.2 Phase Space and Trajectories 70\u003c\/p\u003e \u003cp\u003e3.2.1 Properties as Ensemble Averages 70\u003c\/p\u003e \u003cp\u003e3.2.2 Properties as Time Averages of Trajectories 71\u003c\/p\u003e \u003cp\u003e3.3 Molecular Dynamics 72\u003c\/p\u003e \u003cp\u003e3.3.1 Harmonic Oscillator Trajectories 72\u003c\/p\u003e \u003cp\u003e3.3.2 Non-analytical Systems 74\u003c\/p\u003e \u003cp\u003e3.3.3 Practical Issues in Propagation 77\u003c\/p\u003e \u003cp\u003e3.3.4 Stochastic Dynamics 79\u003c\/p\u003e \u003cp\u003e3.4 Monte Carlo 80\u003c\/p\u003e \u003cp\u003e3.4.1 Manipulation of Phase-space Integrals 80\u003c\/p\u003e \u003cp\u003e3.4.2 Metropolis Sampling 81\u003c\/p\u003e \u003cp\u003e3.5 Ensemble and Dynamical Property Examples 82\u003c\/p\u003e \u003cp\u003e3.6 Key Details in Formalism 88\u003c\/p\u003e \u003cp\u003e3.6.1 Cutoffs and Boundary Conditions 88\u003c\/p\u003e \u003cp\u003e3.6.2 Polarization 90\u003c\/p\u003e \u003cp\u003e3.6.3 Control of System Variables 91\u003c\/p\u003e \u003cp\u003e3.6.4 Simulation Convergence 93\u003c\/p\u003e \u003cp\u003e3.6.5 The Multiple Minima Problem 96\u003c\/p\u003e \u003cp\u003e3.7 Force Field Performance in Simulations 98\u003c\/p\u003e \u003cp\u003e3.8 Case Study: Silica Sodalite 99\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 101\u003c\/p\u003e \u003cp\u003eReferences 102\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Foundations of Molecular Orbital Theory 105\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Quantum Mechanics and the Wave Function 105\u003c\/p\u003e \u003cp\u003e4.2 The Hamiltonian Operator 106\u003c\/p\u003e \u003cp\u003e4.2.1 General Features 106\u003c\/p\u003e \u003cp\u003e4.2.2 The Variational Principle 108\u003c\/p\u003e \u003cp\u003e4.2.3 The Born–Oppenheimer Approximation 110\u003c\/p\u003e \u003cp\u003e4.3 Construction of Trial Wave Functions 111\u003c\/p\u003e \u003cp\u003e4.3.1 The LCAO Basis Set Approach 111\u003c\/p\u003e \u003cp\u003e4.3.2 The Secular Equation 113\u003c\/p\u003e \u003cp\u003e4.4 H¨uckel Theory 115\u003c\/p\u003e \u003cp\u003e4.4.1 Fundamental Principles 115\u003c\/p\u003e \u003cp\u003e4.4.2 Application to the Allyl System 116\u003c\/p\u003e \u003cp\u003e4.5 Many-electron Wave Functions 119\u003c\/p\u003e \u003cp\u003e4.5.1 Hartree-product Wave Functions 120\u003c\/p\u003e \u003cp\u003e4.5.2 The Hartree Hamiltonian 121\u003c\/p\u003e \u003cp\u003e4.5.3 Electron Spin and Antisymmetry 122\u003c\/p\u003e \u003cp\u003e4.5.4 Slater Determinants 124\u003c\/p\u003e \u003cp\u003e4.5.5 The Hartree-Fock Self-consistent Field Method 126\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 129\u003c\/p\u003e \u003cp\u003eReferences 130\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Semiempirical Implementations of Molecular Orbital Theory 131\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 Semiempirical Philosophy 131\u003c\/p\u003e \u003cp\u003e5.1.1 Chemically Virtuous Approximations 131\u003c\/p\u003e \u003cp\u003e5.1.2 Analytic Derivatives 133\u003c\/p\u003e \u003cp\u003e5.2 Extended H¨uckel Theory 134\u003c\/p\u003e \u003cp\u003e5.3 CNDO Formalism 136\u003c\/p\u003e \u003cp\u003e5.4 INDO Formalism 139\u003c\/p\u003e \u003cp\u003e5.4.1 INDO and INDO\/S 139\u003c\/p\u003e \u003cp\u003e5.4.2 MINDO\/3 and SINDO1 141\u003c\/p\u003e \u003cp\u003e5.5 Basic NDDO Formalism 143\u003c\/p\u003e \u003cp\u003e5.5.1 MNDO 143\u003c\/p\u003e \u003cp\u003e5.5.2 AM1 145\u003c\/p\u003e \u003cp\u003e5.5.3 PM3 146\u003c\/p\u003e \u003cp\u003e5.6 General Performance Overview of Basic NDDO Models 147\u003c\/p\u003e \u003cp\u003e5.6.1 Energetics 147\u003c\/p\u003e \u003cp\u003e5.6.2 Geometries 150\u003c\/p\u003e \u003cp\u003e5.6.3 Charge Distributions 151\u003c\/p\u003e \u003cp\u003e5.7 Ongoing Developments in Semiempirical MO Theory 152\u003c\/p\u003e \u003cp\u003e5.7.1 Use of Semiempirical Properties in SAR 152\u003c\/p\u003e \u003cp\u003e5.7.2 d Orbitals in NDDO Models 153\u003c\/p\u003e \u003cp\u003e5.7.3 SRP Models 155\u003c\/p\u003e \u003cp\u003e5.7.4 Linear Scaling 157\u003c\/p\u003e \u003cp\u003e5.7.5 Other Changes in Functional Form 157\u003c\/p\u003e \u003cp\u003e5.8 Case Study: Asymmetric Alkylation of Benzaldehyde 159\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 162\u003c\/p\u003e \u003cp\u003eReferences 163\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 \u003ci\u003eAb Initio \u003c\/i\u003eImplementations of Hartree–Fock Molecular Orbital Theory 165\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6.1 \u003ci\u003eAb Initio \u003c\/i\u003ePhilosophy 165\u003c\/p\u003e \u003cp\u003e6.2 Basis Sets 166\u003c\/p\u003e \u003cp\u003e6.2.1 Functional Forms 167\u003c\/p\u003e \u003cp\u003e6.2.2 Contracted Gaussian Functions 168\u003c\/p\u003e \u003cp\u003e6.2.3 Single-\u003ci\u003eζ \u003c\/i\u003e, Multiple-\u003ci\u003eζ \u003c\/i\u003e, and Split-Valence 170\u003c\/p\u003e \u003cp\u003e6.2.4 Polarization Functions 173\u003c\/p\u003e \u003cp\u003e6.2.5 Diffuse Functions 176\u003c\/p\u003e \u003cp\u003e6.2.6 The HF Limit 176\u003c\/p\u003e \u003cp\u003e6.2.7 Effective Core Potentials 178\u003c\/p\u003e \u003cp\u003e6.2.8 Sources 180\u003c\/p\u003e \u003cp\u003e6.3 Key Technical and Practical Points of Hartree–Fock Theory 180\u003c\/p\u003e \u003cp\u003e6.3.1 SCF Convergence 181\u003c\/p\u003e \u003cp\u003e6.3.2 Symmetry 182\u003c\/p\u003e \u003cp\u003e6.3.3 Open-shell Systems 188\u003c\/p\u003e \u003cp\u003e6.3.4 Efficiency of Implementation and Use 190\u003c\/p\u003e \u003cp\u003e6.4 General Performance Overview of \u003ci\u003eAb Initio \u003c\/i\u003eHF Theory 192\u003c\/p\u003e \u003cp\u003e6.4.1 Energetics 192\u003c\/p\u003e \u003cp\u003e6.4.2 Geometries 196\u003c\/p\u003e \u003cp\u003e6.4.3 Charge Distributions 198\u003c\/p\u003e \u003cp\u003e6.5 Case Study: Polymerization of 4-Substituted Aromatic Enynes 199\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 201\u003c\/p\u003e \u003cp\u003eReferences 201\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Including Electron Correlation in Molecular Orbital Theory 203\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e7.1 Dynamical vs. Non-dynamical Electron Correlation 203\u003c\/p\u003e \u003cp\u003e7.2 Multiconfiguration Self-Consistent Field Theory 205\u003c\/p\u003e \u003cp\u003e7.2.1 Conceptual Basis 205\u003c\/p\u003e \u003cp\u003e7.2.2 Active Space Specification 207\u003c\/p\u003e \u003cp\u003e7.2.3 Full Configuration Interaction 211\u003c\/p\u003e \u003cp\u003e7.3 Configuration Interaction 211\u003c\/p\u003e \u003cp\u003e7.3.1 Single-determinant Reference 211\u003c\/p\u003e \u003cp\u003e7.3.2 Multireference 216\u003c\/p\u003e \u003cp\u003e7.4 Perturbation Theory 216\u003c\/p\u003e \u003cp\u003e7.4.1 General Principles 216\u003c\/p\u003e \u003cp\u003e7.4.2 Single-reference 219\u003c\/p\u003e \u003cp\u003e7.4.3 Multireference 223\u003c\/p\u003e \u003cp\u003e7.4.4 First-order Perturbation Theory for Some Relativistic Effects 223\u003c\/p\u003e \u003cp\u003e7.5 Coupled-cluster Theory 224\u003c\/p\u003e \u003cp\u003e7.6 Practical Issues in Application 227\u003c\/p\u003e \u003cp\u003e7.6.1 Basis Set Convergence 227\u003c\/p\u003e \u003cp\u003e7.6.2 Sensitivity to Reference Wave Function 230\u003c\/p\u003e \u003cp\u003e7.6.3 Price\/Performance Summary 235\u003c\/p\u003e \u003cp\u003e7.7 Parameterized Methods 237\u003c\/p\u003e \u003cp\u003e7.7.1 Scaling Correlation Energies 238\u003c\/p\u003e \u003cp\u003e7.7.2 Extrapolation 239\u003c\/p\u003e \u003cp\u003e7.7.3 Multilevel Methods 239\u003c\/p\u003e \u003cp\u003e7.8 Case Study: Ethylenedione Radical Anion 244\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 246\u003c\/p\u003e \u003cp\u003eReferences 247\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Density Functional Theory 249\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e8.1 Theoretical Motivation 249\u003c\/p\u003e \u003cp\u003e8.1.1 Philosophy 249\u003c\/p\u003e \u003cp\u003e8.1.2 Early Approximations 250\u003c\/p\u003e \u003cp\u003e8.2 Rigorous Foundation 252\u003c\/p\u003e \u003cp\u003e8.2.1 The Hohenberg–Kohn Existence Theorem 252\u003c\/p\u003e \u003cp\u003e8.2.2 The Hohenberg–Kohn Variational Theorem 254\u003c\/p\u003e \u003cp\u003e8.3 Kohn–Sham Self-consistent Field Methodology 255\u003c\/p\u003e \u003cp\u003e8.4 Exchange-correlation Functionals 257\u003c\/p\u003e \u003cp\u003e8.4.1 Local Density Approximation 258\u003c\/p\u003e \u003cp\u003e8.4.2 Density Gradient and Kinetic Energy Density Corrections 263\u003c\/p\u003e \u003cp\u003e8.4.3 Adiabatic Connection Methods 264\u003c\/p\u003e \u003cp\u003e8.4.4 Semiempirical DFT 268\u003c\/p\u003e \u003cp\u003e8.5 Advantages and Disadvantages of DFT Compared to MO Theory 271\u003c\/p\u003e \u003cp\u003e8.5.1 Densities vs. Wave Functions 271\u003c\/p\u003e \u003cp\u003e8.5.2 Computational Efficiency 273\u003c\/p\u003e \u003cp\u003e8.5.3 Limitations of the KS Formalism 274\u003c\/p\u003e \u003cp\u003e8.5.4 Systematic Improvability 278\u003c\/p\u003e \u003cp\u003e8.5.5 Worst-case Scenarios 278\u003c\/p\u003e \u003cp\u003e8.6 General Performance Overview of DFT 280\u003c\/p\u003e \u003cp\u003e8.6.1 Energetics 280\u003c\/p\u003e \u003cp\u003e8.6.2 Geometries 291\u003c\/p\u003e \u003cp\u003e8.6.3 Charge Distributions 294\u003c\/p\u003e \u003cp\u003e8.7 Case Study: Transition-Metal Catalyzed Carbonylation of Methanol 299\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 300\u003c\/p\u003e \u003cp\u003eReferences 301\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Charge Distribution and Spectroscopic Properties 305\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e9.1 Properties Related to Charge Distribution 305\u003c\/p\u003e \u003cp\u003e9.1.1 Electric Multipole Moments 305\u003c\/p\u003e \u003cp\u003e9.1.2 Molecular Electrostatic Potential 308\u003c\/p\u003e \u003cp\u003e9.1.3 Partial Atomic Charges 309\u003c\/p\u003e \u003cp\u003e9.1.4 Total Spin 324\u003c\/p\u003e \u003cp\u003e9.1.5 Polarizability and Hyperpolarizability 325\u003c\/p\u003e \u003cp\u003e9.1.6 ESR Hyperfine Coupling Constants 327\u003c\/p\u003e \u003cp\u003e9.2 Ionization Potentials and Electron Affinities 330\u003c\/p\u003e \u003cp\u003e9.3 Spectroscopy of Nuclear Motion 331\u003c\/p\u003e \u003cp\u003e9.3.1 Rotational 332\u003c\/p\u003e \u003cp\u003e9.3.2 Vibrational 334\u003c\/p\u003e \u003cp\u003e9.4 NMR Spectral Properties 344\u003c\/p\u003e \u003cp\u003e9.4.1 Technical Issues 344\u003c\/p\u003e \u003cp\u003e9.4.2 Chemical Shifts and Spin–spin Coupling Constants 345\u003c\/p\u003e \u003cp\u003e9.5 Case Study: Matrix Isolation of Perfluorinated \u003ci\u003ep\u003c\/i\u003e-Benzyne 349\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 351\u003c\/p\u003e \u003cp\u003eReferences 351\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Thermodynamic Properties 355\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e10.1 Microscopic–macroscopic Connection 355\u003c\/p\u003e \u003cp\u003e10.2 Zero-point Vibrational Energy 356\u003c\/p\u003e \u003cp\u003e10.3 Ensemble Properties and Basic Statistical Mechanics 357\u003c\/p\u003e \u003cp\u003e10.3.1 Ideal Gas Assumption 358\u003c\/p\u003e \u003cp\u003e10.3.2 Separability of Energy Components 359\u003c\/p\u003e \u003cp\u003e10.3.3 Molecular Electronic Partition Function 360\u003c\/p\u003e \u003cp\u003e10.3.4 Molecular Translational Partition Function 361\u003c\/p\u003e \u003cp\u003e10.3.5 Molecular Rotational Partition Function 362\u003c\/p\u003e \u003cp\u003e10.3.6 Molecular Vibrational Partition Function 364\u003c\/p\u003e \u003cp\u003e10.4 Standard-state Heats and Free Energies of Formation and Reaction 366\u003c\/p\u003e \u003cp\u003e10.4.1 Direct Computation 367\u003c\/p\u003e \u003cp\u003e10.4.2 Parametric Improvement 370\u003c\/p\u003e \u003cp\u003e10.4.3 Isodesmic Equations 372\u003c\/p\u003e \u003cp\u003e10.5 Technical Caveats 375\u003c\/p\u003e \u003cp\u003e10.5.1 Semiempirical Heats of Formation 375\u003c\/p\u003e \u003cp\u003e10.5.2 Low-frequency Motions 375\u003c\/p\u003e \u003cp\u003e10.5.3 Equilibrium Populations over Multiple Minima 377\u003c\/p\u003e \u003cp\u003e10.5.4 Standard-state Conversions 378\u003c\/p\u003e \u003cp\u003e10.5.5 Standard-state Free Energies, Equilibrium Constants, and Concentrations 379\u003c\/p\u003e \u003cp\u003e10.6 Case Study: Heat of Formation of H\u003csub\u003e2\u003c\/sub\u003eNOH 381\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 383\u003c\/p\u003e \u003cp\u003eReferences 383\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Implicit Models for Condensed Phases 385\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e11.1 Condensed-phase Effects on Structure and Reactivity 385\u003c\/p\u003e \u003cp\u003e11.1.1 Free Energy of Transfer and Its Physical Components 386\u003c\/p\u003e \u003cp\u003e11.1.2 Solvation as It Affects Potential Energy Surfaces 389\u003c\/p\u003e \u003cp\u003e11.2 Electrostatic Interactions with a Continuum 393\u003c\/p\u003e \u003cp\u003e11.2.1 The Poisson Equation 394\u003c\/p\u003e \u003cp\u003e11.2.2 Generalized Born 402\u003c\/p\u003e \u003cp\u003e11.2.3 Conductor-like Screening Model 404\u003c\/p\u003e \u003cp\u003e11.3 Continuum Models for Non-electrostatic Interactions 406\u003c\/p\u003e \u003cp\u003e11.3.1 Specific Component Models 406\u003c\/p\u003e \u003cp\u003e11.3.2 Atomic Surface Tensions 407\u003c\/p\u003e \u003cp\u003e11.4 Strengths and Weaknesses of Continuum Solvation Models 410\u003c\/p\u003e \u003cp\u003e11.4.1 General Performance for Solvation Free Energies 410\u003c\/p\u003e \u003cp\u003e11.4.2 Partitioning 416\u003c\/p\u003e \u003cp\u003e11.4.3 Non-isotropic Media 416\u003c\/p\u003e \u003cp\u003e11.4.4 Potentials of Mean Force and Solvent Structure 419\u003c\/p\u003e \u003cp\u003e11.4.5 Molecular Dynamics with Implicit Solvent 420\u003c\/p\u003e \u003cp\u003e11.4.6 Equilibrium vs. Non-equilibrium Solvation 421\u003c\/p\u003e \u003cp\u003e11.5 Case Study: Aqueous Reductive Dechlorination of Hexachloroethane 422\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 424\u003c\/p\u003e \u003cp\u003eReferences 425\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Explicit Models for Condensed Phases 429\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e12.1 Motivation 429\u003c\/p\u003e \u003cp\u003e12.2 Computing Free-energy Differences 429\u003c\/p\u003e \u003cp\u003e12.2.1 Raw Differences 430\u003c\/p\u003e \u003cp\u003e12.2.2 Free-energy Perturbation 432\u003c\/p\u003e \u003cp\u003e12.2.3 Slow Growth and Thermodynamic Integration 435\u003c\/p\u003e \u003cp\u003e12.2.4 Free-energy Cycles 437\u003c\/p\u003e \u003cp\u003e12.2.5 Potentials of Mean Force 439\u003c\/p\u003e \u003cp\u003e12.2.6 Technical Issues and Error Analysis 443\u003c\/p\u003e \u003cp\u003e12.3 Other Thermodynamic Properties 444\u003c\/p\u003e \u003cp\u003e12.4 Solvent Models 445\u003c\/p\u003e \u003cp\u003e12.4.1 Classical Models 445\u003c\/p\u003e \u003cp\u003e12.4.2 Quantal Models 447\u003c\/p\u003e \u003cp\u003e12.5 Relative Merits of Explicit and Implicit Solvent Models 448\u003c\/p\u003e \u003cp\u003e12.5.1 Analysis of Solvation Shell Structure and Energetics 448\u003c\/p\u003e \u003cp\u003e12.5.2 Speed\/Efficiency 450\u003c\/p\u003e \u003cp\u003e12.5.3 Non-equilibrium Solvation 450\u003c\/p\u003e \u003cp\u003e12.5.4 Mixed Explicit\/Implicit Models 451\u003c\/p\u003e \u003cp\u003e12.6 Case Study: Binding of Biotin Analogs to Avidin 452\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 454\u003c\/p\u003e \u003cp\u003eReferences 455\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Hybrid Quantal\/Classical Models 457\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e13.1 Motivation 457\u003c\/p\u003e \u003cp\u003e13.2 Boundaries Through Space 458\u003c\/p\u003e \u003cp\u003e13.2.1 Unpolarized Interactions 459\u003c\/p\u003e \u003cp\u003e13.2.2 Polarized QM\/Unpolarized MM 461\u003c\/p\u003e \u003cp\u003e13.2.3 Fully Polarized Interactions 466\u003c\/p\u003e \u003cp\u003e13.3 Boundaries Through Bonds 467\u003c\/p\u003e \u003cp\u003e13.3.1 Linear Combinations of Model Compounds 467\u003c\/p\u003e \u003cp\u003e13.3.2 Link Atoms 473\u003c\/p\u003e \u003cp\u003e13.3.3 Frozen Orbitals 475\u003c\/p\u003e \u003cp\u003e13.4 Empirical Valence Bond Methods 477\u003c\/p\u003e \u003cp\u003e13.4.1 Potential Energy Surfaces 478\u003c\/p\u003e \u003cp\u003e13.4.2 Following Reaction Paths 480\u003c\/p\u003e \u003cp\u003e13.4.3 Generalization to QM\/MM 481\u003c\/p\u003e \u003cp\u003e13.5 Case Study: Catalytic Mechanism of Yeast Enolase 482\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 484\u003c\/p\u003e \u003cp\u003eReferences 485\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Excited Electronic States 487\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e14.1 Determinantal\/Configurational Representation of Excited States 487\u003c\/p\u003e \u003cp\u003e14.2 Singly Excited States 492\u003c\/p\u003e \u003cp\u003e14.2.1 SCF Applicability 493\u003c\/p\u003e \u003cp\u003e14.2.2 CI Singles 496\u003c\/p\u003e \u003cp\u003e14.2.3 Rydberg States 498\u003c\/p\u003e \u003cp\u003e14.3 General Excited State Methods 499\u003c\/p\u003e \u003cp\u003e14.3.1 Higher Roots in MCSCF and CI Calculations 499\u003c\/p\u003e \u003cp\u003e14.3.2 Propagator Methods and Time-dependent DFT 501\u003c\/p\u003e \u003cp\u003e14.4 Sum and Projection Methods 504\u003c\/p\u003e \u003cp\u003e14.5 Transition Probabilities 507\u003c\/p\u003e \u003cp\u003e14.6 Solvatochromism 511\u003c\/p\u003e \u003cp\u003e14.7 Case Study: Organic Light Emitting Diode Alq3 513\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 515\u003c\/p\u003e \u003cp\u003eReferences 516\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 Adiabatic Reaction Dynamics 519\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e15.1 Reaction Kinetics and Rate Constants 519\u003c\/p\u003e \u003cp\u003e15.1.1 Unimolecular Reactions 520\u003c\/p\u003e \u003cp\u003e15.1.2 Bimolecular Reactions 521\u003c\/p\u003e \u003cp\u003e15.2 Reaction Paths and Transition States 522\u003c\/p\u003e \u003cp\u003e15.3 Transition-state Theory 524\u003c\/p\u003e \u003cp\u003e15.3.1 Canonical Equation 524\u003c\/p\u003e \u003cp\u003e15.3.2 Variational Transition-state Theory 531\u003c\/p\u003e \u003cp\u003e15.3.3 Quantum Effects on the Rate Constant 533\u003c\/p\u003e \u003cp\u003e15.4 Condensed-phase Dynamics 538\u003c\/p\u003e \u003cp\u003e15.5 Non-adiabatic Dynamics 539\u003c\/p\u003e \u003cp\u003e15.5.1 General Surface Crossings 539\u003c\/p\u003e \u003cp\u003e15.5.2 Marcus Theory 541\u003c\/p\u003e \u003cp\u003e15.6 Case Study: Isomerization of Propylene Oxide 544\u003c\/p\u003e \u003cp\u003eBibliography and Suggested Additional Reading 546\u003c\/p\u003e \u003cp\u003eReferences 546\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix A Acronym Glossary 549\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix B Symmetry and Group Theory 557\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eB.1 Symmetry Elements 557\u003c\/p\u003e \u003cp\u003eB.2 Molecular Point Groups and Irreducible Representations 559\u003c\/p\u003e \u003cp\u003eB.3 Assigning Electronic State Symmetries 561\u003c\/p\u003e \u003cp\u003eB.4 Symmetry in the Evaluation of Integrals and Partition Functions 562\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix C Spin Algebra 565\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eC.1 Spin Operators 565\u003c\/p\u003e \u003cp\u003eC.2 Pure- and Mixed-spin Wave Functions 566\u003c\/p\u003e \u003cp\u003eC.3 UHF Wave Functions 571\u003c\/p\u003e \u003cp\u003eC.4 Spin Projection\/Annihilation 571\u003c\/p\u003e \u003cp\u003eReference 574\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix D Orbital Localization 575\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eD.1 Orbitals as Empirical Constructs 575\u003c\/p\u003e \u003cp\u003eD.2 Natural Bond Orbital Analysis 578\u003c\/p\u003e \u003cp\u003eReferences 579\u003c\/p\u003e \u003cp\u003eIndex 581\u003c\/p\u003e","brand":"John Wiley \u0026 Sons 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