| 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 |
内容加载中，请稍后...
商品评论（0条）