{"product_id":"molecular-interactions-9780470290743","title":"Molecular Interactions","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e* A modern, comprehensive text\/reference describing intermolecular forces; it begins at atomic structure and advances through molecular and systemic structures.\u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003cp\u003ePreface xi\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Fundamental Concepts 1\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e1.1 Molecular Interactions in Nature 2\u003c\/p\u003e \u003cp\u003e1.2 Potential Energies for Molecular Interactions 4\u003c\/p\u003e \u003cp\u003e1.2.1 The Concept of a Molecular Potential Energy 4\u003c\/p\u003e \u003cp\u003e1.2.2 Theoretical Classification of Interaction Potentials 6\u003c\/p\u003e \u003cp\u003e1.2.2.1 Small Distances 7\u003c\/p\u003e \u003cp\u003e1.2.2.2 Intermediate Distances 8\u003c\/p\u003e \u003cp\u003e1.2.2.3 Large Distances 8\u003c\/p\u003e \u003cp\u003e1.2.2.4 Very Large Distances 8\u003c\/p\u003e \u003cp\u003e1.3 Quantal Treatment and Examples of Molecular Interactions 9\u003c\/p\u003e \u003cp\u003e1.4 Long-Range Interactions and Electrical Properties of Molecules 21\u003c\/p\u003e \u003cp\u003e1.4.1 Electric Dipole of Molecules 21\u003c\/p\u003e \u003cp\u003e1.4.2 Electric Polarizabilities of Molecules 22\u003c\/p\u003e \u003cp\u003e1.4.3 Interaction Potentials from Multipoles 23\u003c\/p\u003e \u003cp\u003e1.5 Thermodynamic Averages and Intermolecular Forces 24\u003c\/p\u003e \u003cp\u003e1.5.1 Properties and Free Energies 24\u003c\/p\u003e \u003cp\u003e1.5.2 Polarization in Condensed Matter 25\u003c\/p\u003e \u003cp\u003e1.5.3 Pair Distributions and Potential of Mean-Force 26\u003c\/p\u003e \u003cp\u003e1.6 Molecular Dynamics and Intermolecular Forces 27\u003c\/p\u003e \u003cp\u003e1.6.1 Collisional Cross Sections 27\u003c\/p\u003e \u003cp\u003e1.6.2 Spectroscopy of van der Waals Complexes and of Condensed Matter 28\u003c\/p\u003e \u003cp\u003e1.7 Experimental Determination and Applications of Interaction Potential Energies 29\u003c\/p\u003e \u003cp\u003e1.7.1 Thermodynamics Properties 30\u003c\/p\u003e \u003cp\u003e1.7.2 Spectroscopy and Diffraction Properties 30\u003c\/p\u003e \u003cp\u003e1.7.3 Molecular Beam and Energy Deposition Properties 30\u003c\/p\u003e \u003cp\u003e1.7.4 Applications of Intermolecular Forces 31\u003c\/p\u003e \u003cp\u003eReferences 31\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 Molecular Properties 35\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e2.1 Electric Multipoles of Molecules 35\u003c\/p\u003e \u003cp\u003e2.1.1 Potential Energy of a Distribution of Charges 35\u003c\/p\u003e \u003cp\u003e2.1.2 Cartesian Multipoles 36\u003c\/p\u003e \u003cp\u003e2.1.3 Spherical Multipoles 37\u003c\/p\u003e \u003cp\u003e2.1.4 Charge Distributions for an Extended System 38\u003c\/p\u003e \u003cp\u003e2.2 Energy of a Molecule in an Electric Field 40\u003c\/p\u003e \u003cp\u003e2.2.1 Quantal Perturbation Treatment 40\u003c\/p\u003e \u003cp\u003e2.2.2 Static Polarizabilities 41\u003c\/p\u003e \u003cp\u003e2.3 Dynamical Polarizabilities 43\u003c\/p\u003e \u003cp\u003e2.3.1 General Perturbation 43\u003c\/p\u003e \u003cp\u003e2.3.2 Periodic Perturbation Field 47\u003c\/p\u003e \u003cp\u003e2.4 Susceptibility of an Extended Molecule 49\u003c\/p\u003e \u003cp\u003e2.5 Changes of Reference Frame 52\u003c\/p\u003e \u003cp\u003e2.6 Multipole Integrals from Symmetry 54\u003c\/p\u003e \u003cp\u003e2.7 Approximations and Bounds for Polarizabilities 57\u003c\/p\u003e \u003cp\u003e2.7.1 Physical Models 57\u003c\/p\u003e \u003cp\u003e2.7.2 Closure Approximation and Sum Rules 58\u003c\/p\u003e \u003cp\u003e2.7.3 Upper and Lower Bounds 59\u003c\/p\u003e \u003cp\u003eReferences 60\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Quantitative Treatment of Intermolecular Forces 63\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e3.1 Long Range Interaction Energies from Perturbation Theory 64\u003c\/p\u003e \u003cp\u003e3.1.1 Interactions in the Ground Electronic States 64\u003c\/p\u003e \u003cp\u003e3.1.2 Interactions in Excited Electronic States and in Resonance 68\u003c\/p\u003e \u003cp\u003e3.2 Long Range Interaction Energies from Permanent and Induced Multipoles 68\u003c\/p\u003e \u003cp\u003e3.2.1 Molecular Electrostatic Potentials 68\u003c\/p\u003e \u003cp\u003e3.2.2 The Interaction Potential Energy at Large Distances 70\u003c\/p\u003e \u003cp\u003e3.2.3 Electrostatic, Induction, and Dispersion Forces 73\u003c\/p\u003e \u003cp\u003e3.2.4 Interacting Atoms and Molecules from Spherical Components of Multipoles 75\u003c\/p\u003e \u003cp\u003e3.2.5 Interactions from Charge Densities and their Fourier Components 76\u003c\/p\u003e \u003cp\u003e3.3 Atom–Atom, Atom–Molecule, and Molecule–Molecule Long-Range Interactions 78\u003c\/p\u003e \u003cp\u003e3.3.1 Example of Li\u003csup\u003e+\u003c\/sup\u003e+Ne 78\u003c\/p\u003e \u003cp\u003e3.3.2 Interaction of Oriented Molecular Multipoles 79\u003c\/p\u003e \u003cp\u003e3.3.3 Example of Li\u003csup\u003e+\u003c\/sup\u003e+HF 80\u003c\/p\u003e \u003cp\u003e3.4 Calculation of Dispersion Energies 81\u003c\/p\u003e \u003cp\u003e3.4.1 Dispersion Energies from Molecular Polarizabilities 81\u003c\/p\u003e \u003cp\u003e3.4.2 Combination Rules 82\u003c\/p\u003e \u003cp\u003e3.4.3 Upper and Lower Bounds 83\u003c\/p\u003e \u003cp\u003e3.4.4 Variational Calculation of Perturbation Terms 86\u003c\/p\u003e \u003cp\u003e3.5 Electron Exchange and Penetration Effects at Reduced Distances 87\u003c\/p\u003e \u003cp\u003e3.5.1 Quantitative Treatment with Electronic Density Functionals 87\u003c\/p\u003e \u003cp\u003e3.5.2 Electronic Rearrangement and Polarization 93\u003c\/p\u003e \u003cp\u003e3.5.3 Treatments of Electronic Exchange and Charge Transfer 98\u003c\/p\u003e \u003cp\u003e3.6 Spin-orbit Couplings and Retardation Effects 102\u003c\/p\u003e \u003cp\u003e3.7 Interactions in Three-Body and Many-Body Systems 103\u003c\/p\u003e \u003cp\u003e3.7.1 Three-Body Systems 103\u003c\/p\u003e \u003cp\u003e3.7.2 Many-Body Systems 106\u003c\/p\u003e \u003cp\u003eReferences 107\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Model Potential Functions 111\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e4.1 Many-Atom Structures 111\u003c\/p\u003e \u003cp\u003e4.2 Atom–Atom Potentials 114\u003c\/p\u003e \u003cp\u003e4.2.1 Standard Models and Their Relations 114\u003c\/p\u003e \u003cp\u003e4.2.2 Combination Rules 116\u003c\/p\u003e \u003cp\u003e4.2.3 Very Short-Range Potentials 117\u003c\/p\u003e \u003cp\u003e4.2.4 Local Parametrization of Potentials 117\u003c\/p\u003e \u003cp\u003e4.3 Atom–Molecule and Molecule–Molecule Potentials 119\u003c\/p\u003e \u003cp\u003e4.3.1 Dependences on Orientation Angles 119\u003c\/p\u003e \u003cp\u003e4.3.2 Potentials as Functionals of Variable Parameters 124\u003c\/p\u003e \u003cp\u003e4.3.3 Hydrogen Bonding 124\u003c\/p\u003e \u003cp\u003e4.3.4 Systems with Additive Anisotropic Pair-Interactions 125\u003c\/p\u003e \u003cp\u003e4.3.5 Bond Rearrangements 125\u003c\/p\u003e \u003cp\u003e4.4 Interactions in Extended (Many-Atom) Systems 127\u003c\/p\u003e \u003cp\u003e4.4.1 Interaction Energies in Crystals 127\u003c\/p\u003e \u003cp\u003e4.4.2 Interaction Energies in Liquids 131\u003c\/p\u003e \u003cp\u003e4.5 Interaction Energies in a Liquid Solution and in Physisorption 135\u003c\/p\u003e \u003cp\u003e4.5.1 Potential Energy of a Solute in a Liquid Solution 135\u003c\/p\u003e \u003cp\u003e4.5.2 Potential Energies of Atoms and Molecules Adsorbed at Solid Surfaces 139\u003c\/p\u003e \u003cp\u003e4.6 Interaction Energies in Large Molecules and in Chemisorption 143\u003c\/p\u003e \u003cp\u003e4.6.1 Interaction Energies Among Molecular Fragments 143\u003c\/p\u003e \u003cp\u003e4.6.2 Potential Energy Surfaces and Force Fields in Large Molecules 145\u003c\/p\u003e \u003cp\u003e4.6.3 Potential Energy Functions of Global Variables Parametrized with Machine Learning Procedures 148\u003c\/p\u003e \u003cp\u003eReferences 152\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Intermolecular States 157\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e5.1 Molecular Energies for Fixed Nuclear Positions 158\u003c\/p\u003e \u003cp\u003e5.1.1 Reference Frames 158\u003c\/p\u003e \u003cp\u003e5.1.2 Energy Density Functionals for Fixed Nuclei 160\u003c\/p\u003e \u003cp\u003e5.1.3 Physical Contributions to the Energy Density Functional 162\u003c\/p\u003e \u003cp\u003e5.2 General Properties of Potentials 163\u003c\/p\u003e \u003cp\u003e5.2.1 The Electrostatic Force Theorem 163\u003c\/p\u003e \u003cp\u003e5.2.2 Electrostatic Forces from Approximate Wavefunctions 164\u003c\/p\u003e \u003cp\u003e5.2.3 The Example of Hydrogenic Molecules 165\u003c\/p\u003e \u003cp\u003e5.2.4 The Virial Theorem 166\u003c\/p\u003e \u003cp\u003e5.2.5 Integral Form of the Virial Theorem 168\u003c\/p\u003e \u003cp\u003e5.3 Molecular States for Moving Nuclei 169\u003c\/p\u003e \u003cp\u003e5.3.1 Expansion in an Electronic Basis Set 169\u003c\/p\u003e \u003cp\u003e5.3.2 Matrix Equations for Nuclear Amplitudes in Electronic States 170\u003c\/p\u003e \u003cp\u003e5.3.3 The Flux Function and Conservation of Probability 172\u003c\/p\u003e \u003cp\u003e5.4 Electronic Representations 172\u003c\/p\u003e \u003cp\u003e5.4.1 The Adiabatic Representation 172\u003c\/p\u003e \u003cp\u003e5.4.2 Hamiltonian and Momentum Couplings from Approximate Adiabatic Wavefunctions 173\u003c\/p\u003e \u003cp\u003e5.4.3 Nonadiabatic Representations 174\u003c\/p\u003e \u003cp\u003e5.4.4 The Two-state Case 175\u003c\/p\u003e \u003cp\u003e5.4.5 The Fixed-nuclei, Adiabatic, and Condon Approximations 176\u003c\/p\u003e \u003cp\u003e5.5 Electronic Rearrangement for Changing Conformations 180\u003c\/p\u003e \u003cp\u003e5.5.1 Construction of Molecular Electronic States from Atomic States: Multistate Cases 180\u003c\/p\u003e \u003cp\u003e5.5.2 The Noncrossing Rule 181\u003c\/p\u003e \u003cp\u003e5.5.3 Crossings in Several Dimensions: Conical Intersections and Seams 184\u003c\/p\u003e \u003cp\u003e5.5.4 The Geometrical Phase and Generalizations 189\u003c\/p\u003e \u003cp\u003eReferences 192\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Many-Electron Treatments 195\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e6.1 Many-Electron States 195\u003c\/p\u003e \u003cp\u003e6.1.1 Electronic Exchange and Charge Transfer 195\u003c\/p\u003e \u003cp\u003e6.1.2 Many-Electron Descriptions and Limitations 198\u003c\/p\u003e \u003cp\u003e6.1.3 Properties and Electronic Density Matrices 203\u003c\/p\u003e \u003cp\u003e6.1.4 Orbital Basis Sets 205\u003c\/p\u003e \u003cp\u003e6.2 Supermolecule Methods 209\u003c\/p\u003e \u003cp\u003e6.2.1 The Configuration Interaction Procedure for Molecular Potential Energies 209\u003c\/p\u003e \u003cp\u003e6.2.2 Perturbation Expansions 215\u003c\/p\u003e \u003cp\u003e6.2.3 Coupled-Cluster Expansions 218\u003c\/p\u003e \u003cp\u003e6.3 Many-Atom Methods 222\u003c\/p\u003e \u003cp\u003e6.3.1 The Generalized Valence-Bond Method 222\u003c\/p\u003e \u003cp\u003e6.3.2 Symmetry-Adapted Perturbation Theory 225\u003c\/p\u003e \u003cp\u003e6.4 The Density Functional Approach to Intermolecular Forces 228\u003c\/p\u003e \u003cp\u003e6.4.1 Functionals for Interacting Closed- and Open-Shell Molecules 228\u003c\/p\u003e \u003cp\u003e6.4.2 Electronic Exchange and Correlation from the Adiabatic-Connection Relation 232\u003c\/p\u003e \u003cp\u003e6.4.3 Issues with DFT, and the Alternative Optimized Effective Potential Approach 238\u003c\/p\u003e \u003cp\u003e6.5 Spin-Orbit Couplings and Relativistic Effects in Molecular Interactions 243\u003c\/p\u003e \u003cp\u003e6.5.1 Spin-Orbit Couplings 243\u003c\/p\u003e \u003cp\u003e6.5.2 Spin-Orbit Effects on Interaction Energies 245\u003c\/p\u003e \u003cp\u003eReferences 247\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Interactions Between Two Many-Atom Systems 255\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e7.1 Long-range Interactions of Large Molecules 255\u003c\/p\u003e \u003cp\u003e7.1.1 Interactions from Charge Density Operators 255\u003c\/p\u003e \u003cp\u003e7.1.2 Electrostatic, Induction, and Dispersion Interactions 258\u003c\/p\u003e \u003cp\u003e7.1.3 Population Analyses of Charge and Polarization Densities 260\u003c\/p\u003e \u003cp\u003e7.1.4 Long-range Interactions from Dynamical Susceptibilities 262\u003c\/p\u003e \u003cp\u003e7.2 Energetics of a Large Molecule in a Medium 265\u003c\/p\u003e \u003cp\u003e7.2.1 Solute–Solvent Interactions 265\u003c\/p\u003e \u003cp\u003e7.2.2 Solvation Energetics for Short Solute–Solvent Distances 268\u003c\/p\u003e \u003cp\u003e7.2.3 Embedding of a Molecular Fragment and the QM\/MM Treatment 270\u003c\/p\u003e \u003cp\u003e7.3 Energies from Partitioned Charge Densities 272\u003c\/p\u003e \u003cp\u003e7.3.1 Partitioning of Electronic Densities 272\u003c\/p\u003e \u003cp\u003e7.3.2 Expansions of Electronic Density Operators 274\u003c\/p\u003e \u003cp\u003e7.3.3 Expansion in a Basis Set of Localized Functions 277\u003c\/p\u003e \u003cp\u003e7.3.4 Expansion in a Basis Set of Plane Waves 279\u003c\/p\u003e \u003cp\u003e7.4 Models of Hydrocarbon Chains and of Excited Dielectrics 281\u003c\/p\u003e \u003cp\u003e7.4.1 Two Interacting Saturated Hydrocarbon Compounds: Chains and Cyclic Structures 281\u003c\/p\u003e \u003cp\u003e7.4.2 Two Interacting Conjugated Hydrocarbon Chains 284\u003c\/p\u003e \u003cp\u003e7.4.3 Electronic Excitations in Condensed Matter 289\u003c\/p\u003e \u003cp\u003e7.5 Density Functional Treatments for All Ranges 291\u003c\/p\u003e \u003cp\u003e7.5.1 Dispersion-Corrected Density Functional Treatments 291\u003c\/p\u003e \u003cp\u003e7.5.2 Long-range Interactions from Nonlocal Functionals 294\u003c\/p\u003e \u003cp\u003e7.5.3 Embedding of Atomic Groups with DFT 297\u003c\/p\u003e \u003cp\u003e7.6 Artificial Intelligence Learning Methods for Many-Atom Interaction Energies 300\u003c\/p\u003e \u003cp\u003eReferences 303\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Interaction of Molecules with Surfaces 309\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e8.1 Interaction of a Molecule with a Solid Surface 309\u003c\/p\u003e \u003cp\u003e8.1.1 Interaction Potential Energies at Surfaces 309\u003c\/p\u003e \u003cp\u003e8.1.2 Electronic States at Surfaces 314\u003c\/p\u003e \u003cp\u003e8.1.3 Electronic Susceptibilities at Surfaces 319\u003c\/p\u003e \u003cp\u003e8.1.4 Electronic Susceptibilities for Metals and Semiconductors 321\u003c\/p\u003e \u003cp\u003e8.2 Interactions with a Dielectric Surface 324\u003c\/p\u003e \u003cp\u003e8.2.1 Long-range Interactions 324\u003c\/p\u003e \u003cp\u003e8.2.2 Short and Intermediate Ranges 329\u003c\/p\u003e \u003cp\u003e8.3 Continuum Models 332\u003c\/p\u003e \u003cp\u003e8.3.1 Summations Over Lattice Cell Units 332\u003c\/p\u003e \u003cp\u003e8.3.2 Surface Electric Dipole Layers 333\u003c\/p\u003e \u003cp\u003e8.3.3 Adsorbate Monolayers 335\u003c\/p\u003e \u003cp\u003e8.4 Nonbonding Interactions at a Metal Surface 337\u003c\/p\u003e \u003cp\u003e8.4.1 Electronic Energies for Varying Molecule–Surface Distances 337\u003c\/p\u003e \u003cp\u003e8.4.2 Potential Energy Functions and Physisorption Energies 341\u003c\/p\u003e \u003cp\u003e8.4.3 Embedding Models for Physisorption 347\u003c\/p\u003e \u003cp\u003e8.5 Chemisorption 349\u003c\/p\u003e \u003cp\u003e8.5.1 Models of Chemisorption 349\u003c\/p\u003e \u003cp\u003e8.5.2 Charge Transfer at a Metal Surface 354\u003c\/p\u003e \u003cp\u003e8.5.3 Dissociation and Reactions at a Metal Surface from Density Functionals 359\u003c\/p\u003e \u003cp\u003e8.6 Interactions with Biomolecular Surfaces 363\u003c\/p\u003e \u003cp\u003eReferences 367\u003c\/p\u003e \u003cp\u003eIndex 373\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default 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