Intermolecular interactions分子间相互作用：物理图像、计算方法与模型方式
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作者： Ilya G. Kaplan著
出 版 社：
出版时间： 2006-6-1字数：版次： 1页数： 367印刷时间： 2006/06/01开本： 16开印次： 1纸张： 胶版纸I S B N ： 9780470863329包装： 精装内容简介
The subject of this book — intermolecular interactions — is as important in physics as in chemistry and molecular biology. Intermolecular interactions are responsible for the existence of liquids and solids in nature. They determine the physical and chemical properties of gases, liquids, and crystals, the stability of chemical complexes and biological compounds.
In the first two chapters of this book, the detailed qualitative description of different types of intermolecular forces at large, intermediate and short-range distances is presented. For the first time in the monographic literature, the temperature dependence of the dispersion forces is discussed, and it is shown that at finite temperatures the famous Casimir-Polder asymptotic formula is correct only at narrow distance range. The author has aimed to make the presentation understandable to a broad scope of readers without oversimplification. In Chapter 3, the methods of quantitative calculation of the intermolecular interactions are discussed and modern achievements are presented. This chapter should be helpful for scientists performing computer calculations of many-electron systems.
The last two chapters are devoted to the many-body effects and model potentials. More than 50 model potentials exploited for processing experimental data and computer simulation in different fields of physics, chemistry and molecular biology are represented. The widely used global optimisation methods: simulated annealing, diffusion equation method, basin-hopping algorithm, and genetic algorithm are described in detail
Significant efforts have been made to present the book in a self-sufficient way for readers. All the necessary mathematical apparatus, including vector and tensor calculus and the elements of the group theory, as well as the main methods used for quantal calculation of many-electron systems are presented in the appendices.
目录
Preface
1 Background Knowledge
1.1 The Subject and its Specificity
1.2 A Brief Historical Survey
1.3 The Concept of Interatomic Potential and Adiabatic Approximation
1.4 General Classification of Intermolecular Interactions
References
2 Types of Intermolecular Interactions: Qualitative Picture
2.1 Direct Electrostatic Interactions
2.1.1 General expressions
2.1.2 Multipole moments
2.1.3 Multipole-multipole interactions
2.2 Resonance Interaction
2.3 Polarization Interactions
2.3.1 Induction interactions
2.3.2 Dispersion interactions
2.4 Exchange Interaction
2.5 Retardation Effects in Long-Range Interactions and the Influence of Temperature
2.6 Relativistic (Magnetic) Interactions
2.7 Interaction Between Macroscopic Bodies References
3 Calculation of Intermolecular Interactions
3.1 Large Distances
3.1.1 Derivation of the general expression for the multipole expansion of the Coulomb interaction energy operator
3.1.2 Interaction energy of two atoms in S-states
3.1.3 Dispersion and induction interactions of molecular systems
3.1.4 Convergence of the multipole expansion
3.1.4.1 Perturbation series and the multipole expansion
3.1.4.2 Study of the convergence of the multipole expansion
3.1.5 Elimination of divergence in the multipole expansion
3.2 Intermediate and Short Distances
3.2.1 Perturbation theory with exchange
3.2.1.1 Ambiguity of the exchange-perturbationb theory series
3.2.1.2 Symmetry adapted perturbation theories
3.2.1.3 Methods allowing the standard Rayleigh-Schradinger perturbation theory to be applied
3.2.2 Variational methods
3.2.2.1 The Hartree-Fock approximation and accounting for the electron correlation
3.2.2.2 Basis set superposition error
3.2.2.3 Density functional theory
References
4 Nonadditivity of Intermoleeular Interactions
4.1 Physical Nature of Nonadditivity and the Definition of Many-Body Forces
4.2 Manifestations of Nonadditive Effects
4.3 Perturbation Theory and Many-Body Decomposition
4.3.1 General formulae
4.3.2 Proof of the additivity of the dispersion energy in the second order of PT
4.3.3 The dispersion energies of higher orders
4.4 Many-Body Effects in Atomic Clusters
4.4.1 Rare gas clusters
4.4.2 Metal clusters
4.4.3 Nature of binding in alkaline-earth clusters
4.4.3.1 Why the study of binding of alkaline-earth elements is important
4.4.3.2 Nature of binding in dimers and trimers
4.4.3.3 Population of vacant atomic orbitals
4.5 Atom-Atom Potential Scheme and Nonadditivity
References
5 Model Potentials
5.1 Semiempirical Model Potentials
5.1.1 Hard-sphere model potentials
5.1.2 Lennard-Jones potential
……
Appendix 1 Fundamental Physical Constants and Conversion Table of Physical Unets
Appendix 2 Some Necessary Mathematical Apparatus
Appendix 3 Methods of Quantum-Mechanical Calculations of Many-Electron Systems
Index
