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[资源] Intermolecular Interactions

这是2006年Wiley出版的  Intermolecular Interactions ： Physical Picture, Computational Methods and Model Potentials.
卞江教授的中译本已经出版。

书名：Intermolecular Interactions:
               Physical Picture, Computational Methods and Model Potentials
作者：Ilya G. Kaplan
作者单位：Universidad Nacional Aut¡äonoma de M¡äexico, Mexico

版权：Copyright 2006 John Wiley & Sons Ltd, The Atrium, Southern Gate, Chichester,
            West Sussex PO19 8SQ, England
           Telephone (+44) 1243 779777
           Email (for orders and customer service enquiries): cs-books@wiley.co.uk
           Visit our Home Page on www.wiley.com
出版时间：2006

Contents
Preface xi
1 Background Knowledge 1
1.1 The Subject and its Specificity 1
1.2 A Brief Historical Survey 4
1.3 The Concept of Interatomic Potential and Adiabatic
Approximation 11
1.4 General Classification of Intermolecular Interactions 17
References 21
2 Types of Intermolecular Interactions: Qualitative Picture 25
2.1 Direct Electrostatic Interactions 25
2.1.1 General expressions 25
2.1.2 Multipole moments 26
2.1.3 Multipole¨Cmultipole interactions 35
2.2 Resonance Interaction 39
2.3 Polarization Interactions 42
2.3.1 Induction interactions 42
2.3.2 Dispersion interactions 44
2.4 Exchange Interaction 50
2.5 Retardation Effects in Long-Range Interactions and the
Influence of Temperature 57
2.6 Relativistic (Magnetic) Interactions 63
2.7 Interaction Between Macroscopic Bodies 69
References 75
3 Calculation of Intermolecular Interactions 81
3.1 Large Distances 81
3.1.1 Derivation of the general expression for the multipole
expansion of the Coulomb interaction energy operator 81
3.1.2 Interaction energy of two atoms in S-states 87
3.1.3 Dispersion and induction interactions of molecular
systems 91
3.1.4 Convergence of the multipole expansion 95
3.1.4.1 Perturbation series and the multipole
expansion 95
3.1.4.2 Study of the convergence of the multipole
expansion 99
3.1.5 Elimination of divergence in the multipole expansion 103
3.2 Intermediate and Short Distances 108
3.2.1 Perturbation theory with exchange 108
3.2.1.1 Ambiguity of the exchange-perturbation
theory series 108
3.2.1.2 Symmetry adapted perturbation theories 110
3.2.1.3 Methods allowing the standard Rayleigh¨C
Schr
¡§
odinger perturbation theory to be applied 114
3.2.2 Variational methods 119
3.2.2.1 The Hartree¨CFock approximation and
accounting for the electron correlation 119
3.2.2.2 Basis set superposition error 124
3.2.2.3 Density functional theory 129
References 132
4 Nonadditivity of Intermolecular Interactions 141
4.1 Physical Nature of Nonadditivity and the Definition of
Many-Body Forces 141
4.2 Manifestations of Nonadditive Effects 146
4.3 Perturbation Theory and Many-Body Decomposition 150
4.3.1 General formulae 150
4.3.2 Proof of the additivity of the dispersion energy in the
second order of PT 154
4.3.3 The dispersion energies of higher orders 155
4.4 Many-Body Effects in Atomic Clusters 158
4.4.1 Rare gas clusters 158
4.4.2 Metal clusters 159
4.4.3 Nature of binding in alkaline-earth clusters 164
4.4.3.1 Why the study of binding of alkaline-earth
elements is important 164
4.4.3.2 Nature of binding in dimers and trimers 166
4.4.3.3 Population of vacant atomic orbitals 170
4.5 Atom¨CAtom Potential Scheme and Nonadditivity 174
References 180
5 Model Potentials 183
5.1 Semiempirical Model Potentials 183
5.1.1 Hard-sphere model potentials 183
5.1.2 Lennard¨CJones potential 184
5.1.3 Modifications of the Lennard¨CJones potential 185
5.1.3.1 (12¨C6¨C4) potential 185
5.1.3.2 (m¨C6¨C8) potential 185
5.1.3.3 Kihara potential 186
5.1.4 Buckingham potential 187
5.1.5 Modifications of the Buckingham potential 189
5.1.6 Potentials describing spectroscopic properties
of diatomic molecules 190
5.1.6.1 Morse potential 190
5.1.6.2 Rydberg potential 191
5.1.6.3 P
¡§
oschl¨CTeller potential 192
5.1.6.4 Kratzer potential 193
5.1.6.5 Dunham expansion and its modification 196
5.1.7 Anisotropic potentials 197
5.1.7.1 Keesom potential 197
5.1.7.2 Stockmayer potential 197
5.1.7.3 Atom¨Clinear molecule interaction potentials 197
5.1.7.4 Model potentials applied in water and aqueous-
system studies 199
5.1.8 Screened Coulomb potential 202
5.1.9 Born¨CMayer potential 204
5.1.10 Boys¨CShavitt multi-parameter potential 205
5.1.11 Combined (piecewise) potentials 206
5.1.11.1 Erginsoy¨CVineyard¨CEnglert potential 206
5.1.11.2 ESMSV and MSV potentials 207
5.1.12 Model potentials applied in metal and semiconductor
studies 208
5.1.12.1 Glue models 208
5.1.12.2 Explicit inclusion of the three-body term in
model potential 212
5.1.13 Model potentials fitted to ab initio calculated potential
surfaces 215
5.2 Determination of Parameters in Model Potentials 220
5.3 Reconstructing Potentials on the Basis of Experimental Data 224
5.3.1 Rydberg¨CKlein¨CRees method 224
5.3.2 Inverse scattering problem 227
5.3.2.1 General statement of the problem 227
5.3.2.2 Quasi-classical treatment: the Firsov
approach 229
5.3.3 Reconstructing potentials from thermophysical data 233
5.4 Global Optimization Methods 234
5.4.1 Introduction to the problem 234
5.4.2 Simulated annealing 235
5.4.3 Hypersurface deformation methods 238
5.4.3.1 Diffusion equation method 238
5.4.3.2 Basin-hopping algorithm 241
5.4.4 Genetic algorithm 243
References 247
Appendix 1 Fundamental Physical Constants and
Conversion Table of Physical Units
255
Appendix 2 Some Necessary Mathematical Apparatus 257
A2.1 Vector and Tensor Calculus 257
A2.1.1 Definition of vector; the addition law 257
A2.1.2 Scalar and vector products; triple scalar product 259
A2.1.3 Determinants 261
A2.1.4 Vector analysis; gradient, divergence and curl 262
A2.1.5 Vector spaces and matrices 266
A2.1.6 Tensors 270
A2.2 Group Theory 272
A2.2.1 Properties of group operations 272
A2.2.2 Representations of groups 278
A2.2.3 The permutation group 291
A2.2.4 The linear groups. The three-dimensional
rotation group 297
A2.2.5 Point groups 303
A2.2.6 Irreducible tensor operators. Spherical tensors 312
References 317
Appendix 3 Methods of Quantum-Mechanical Calculations
of Many-Electron Systems
319
A3.1 Adiabatic Approximation 319
A3.2 Variational Methods 323
A3.2.1 Self-consistent field method 323
A3.2.2 Methods taking into account the electron correlation 329
-dependent wave functions 329
A3.2.2.2 Configuration interaction 330
A3.2.2.3 Coupled cluster method 333
A3.2.2.4 Density functional theory approach 335
A3.2.2.1 r
12
A3.3 Perturbation Theory 340
A3.3.1 Rayleigh¨CSchr
¡§
odinger perturbation theory 341
A3.3.2 Møller¨CPlesset perturbation theory 343
A3.3.3 Operator formalism and the Brillouin¨CWigner
perturbation theory 346
A3.3.4 Variational perturbation theory 349
A3.3.5 Asymptotic expansions; Pad
¡ä
e approximants 351
References 354
Index 359
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