Intermolecular Interactions
Physical Picture, Computational Methods and Model Potentials
(Sprache: Englisch)
An update of Theory of Molecular Interactions, Intermolecular Interactions has been completely rewritten to contain all mathematical apparatus needed for its study, as well as a description of principal quantum-mechanical and quantum-chemical methods applied to many-electron systems.
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An update of Theory of Molecular Interactions, Intermolecular Interactions has been completely rewritten to contain all mathematical apparatus needed for its study, as well as a description of principal quantum-mechanical and quantum-chemical methods applied to many-electron systems.
Klappentext zu „Intermolecular Interactions “
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 literature, the temperature dependence of the dispersion forces is analyzed and it is shown that the famous Casimir-Polder formula for dispersion forces is incorrect at any finite temperature. 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 optimization 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. All those working on the theoretical and experimental studies of intermolecular interactions in chemistry, physics,
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biochemistry and molecular biology will find this text of interest and it will appeal to advanced undergraduates, graduates and researchers.
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Inhaltsverzeichnis zu „Intermolecular Interactions “
Chapter 1 Introductory knowledge.1 The subject and its specificity.
2 A brief historical survey.
3 The concept of interatomic potential and adiabatic approximation.
4 General classification of intermolecular interactions.
Chapter 2 Types of intermolecular interactions.
Qualitative picture.
1 Direct electrostatic interactions.
1.1 General expressions.
1.2 Multipole moments.
1.3 Multipole-multipole interactions.
2 Resonance interaction.
3 Polarization interactions.
3.1 Induction interactions.
3.2 Dispersion interactions.
4 Exchange interaction.
5 Retardation effects in long-range interactions and account of temperature.
6 Relativistic (magnetic) interactions.
7 Interaction between macroscopic bodies.
Chapter 3 Calculation of intermolecular interactions.
1. Large distances.
1.1 Derivation of the general expression for the multipole expansion of the Coulomb interaction energy operator.
1.2 Interaction energy of two atoms in S-states.
1.3 Dispersion and induction interactions of molecular systems.
1.4 Convergence of the multipole expansion.
1.5 Elimination of divergence in the multipole expansion.
2 Intermediate and short distances.
2.1 Perturbation theory with exchange.
2.2 Variational methods.
Chapter 4 Nonadditivity of intermolecular interactions.
1 Physical nature of nonadditivity and the definition of many-body forces
2 Manifestations of nonadditive effects
3 Perturbation theory and many-body decomposition.
3.1 General formulae.
3.2. Proof of the additivity of the dispersion energy in the second order of PT.
3.3 The dispersion energies of higher orders.
4 Many-body effects in atomic clusters.
4.1 Rare gas clusters.
4.2 Metal clusters.
4.3 Nature of binding in the alkaline-earth clusters.
5 Atom-atom potential scheme and nonadditivity.
Chapter 5 Model potentials.
1 Semiempiricalmodel potentials.
1.1 Hard-sphere model potentials.
1.2
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Lennard-Jones potential.
1.3 Modifications of the Lennard-Jones potential.
1.4 Buckingham potential.
1.5 Modifications of the Buckingham potential.
1.6 Potentials describing spectroscopic properties of diatomic molecules.
1.7 Anisotropic potentials.
1.8 Screened Coulomb potential.
1.9 Born-Mayer potential.
1.10 Boys-Shavitt multi-parameter potential.
1.11 Combined (piecewise) potentials.
1.12 Model potentials applied in metal and semiconductor studies.
1.13 Model potentials fitted to ab initio calculated potential surfaces.
2 Determination of parameters in model potentials.
3 Reconstruction of potentials on the basis of experimental data.
3.1 Rydberg-Klein-Rees method.
3.2 Inverse scattering problem.
3.3 Reconstructing potentials from thermophysical data.
4 Global optimization methods.
4.1 Introduction to the problem.
4.2 Simulated annealing.
4.3 Hypersurface deformation methods.
4.4 Genetic algorithm.
Appendix 1 Fundamental physical constant and conversion table of physical units.
Appendix 2 Some necessary mathematical apparatus.
1. Vector and tensor calculus.
1.1 Definition of vector; the addition law.
1.2 Scalar and vector products; triple scalar product.
1.3 Determinants.
1.4 Vector analysis; gradient, divergence, and curl.
1.5 Vector spaces and matrices.
1.6 Tensors.
2. Group theory.
2.1 Properties of group operations.
2.2 Representations of groups.
2.3 The permutation group.
2.4 The linear groups - The three-dimensional rotation group.
2.5 Point Groups.
2.6 Irreducible tensor operators - Spherical tensors.
Appendix 3 Methods of quantal calculations of many electron systems.
1 Adiabatic approximation.
2 Variational methods.
2.1 Self-consistent field method.
2.2 Methods taking into account the electron correlation.
3 Perturbation theory.
3.1 Rayleigh-Schrödinger perturbation theory.
3.2 Møller-Plesset perturbation theory.
3.3 Operator formalism and the Brillouin-Wigner perturbation theory.
3.4 Variational perturbation theory.
3.5 Asymptotic expansions - Padé approximants.
1.3 Modifications of the Lennard-Jones potential.
1.4 Buckingham potential.
1.5 Modifications of the Buckingham potential.
1.6 Potentials describing spectroscopic properties of diatomic molecules.
1.7 Anisotropic potentials.
1.8 Screened Coulomb potential.
1.9 Born-Mayer potential.
1.10 Boys-Shavitt multi-parameter potential.
1.11 Combined (piecewise) potentials.
1.12 Model potentials applied in metal and semiconductor studies.
1.13 Model potentials fitted to ab initio calculated potential surfaces.
2 Determination of parameters in model potentials.
3 Reconstruction of potentials on the basis of experimental data.
3.1 Rydberg-Klein-Rees method.
3.2 Inverse scattering problem.
3.3 Reconstructing potentials from thermophysical data.
4 Global optimization methods.
4.1 Introduction to the problem.
4.2 Simulated annealing.
4.3 Hypersurface deformation methods.
4.4 Genetic algorithm.
Appendix 1 Fundamental physical constant and conversion table of physical units.
Appendix 2 Some necessary mathematical apparatus.
1. Vector and tensor calculus.
1.1 Definition of vector; the addition law.
1.2 Scalar and vector products; triple scalar product.
1.3 Determinants.
1.4 Vector analysis; gradient, divergence, and curl.
1.5 Vector spaces and matrices.
1.6 Tensors.
2. Group theory.
2.1 Properties of group operations.
2.2 Representations of groups.
2.3 The permutation group.
2.4 The linear groups - The three-dimensional rotation group.
2.5 Point Groups.
2.6 Irreducible tensor operators - Spherical tensors.
Appendix 3 Methods of quantal calculations of many electron systems.
1 Adiabatic approximation.
2 Variational methods.
2.1 Self-consistent field method.
2.2 Methods taking into account the electron correlation.
3 Perturbation theory.
3.1 Rayleigh-Schrödinger perturbation theory.
3.2 Møller-Plesset perturbation theory.
3.3 Operator formalism and the Brillouin-Wigner perturbation theory.
3.4 Variational perturbation theory.
3.5 Asymptotic expansions - Padé approximants.
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Autoren-Porträt von Ilya Kaplan
Ilya G. Kaplan is the Head of Department, Materials Research Institute, National Autonomous University of Mexico. He has been studying the Pauli Exclusion Principle for more than 35 years and is a well-known scientist in this field. He has published 4 books in Russian, 4 books in English, including the Wiley title, Intermolecular Interactions, and 11 book chapters, one of which was devoted to the Pauli Exclusion Principle. He was also an Associate Editor for Wiley's Handbook of Molecular Physics and Quantum Chemistry, published in 2003.
Bibliographische Angaben
- Autor: Ilya Kaplan
- 2006, 1. Auflage, 362 Seiten, Maße: 15,7 x 23,5 cm, Gebunden, Englisch
- Verlag: Wiley & Sons
- ISBN-10: 0470863323
- ISBN-13: 9780470863329
- Erscheinungsdatum: 01.06.2006
Sprache:
Englisch
Pressezitat
"...worthy to be placed on the shelf of any researcher, teacher, or graduate student working in those fields of science." ( Physics Today , July 2007)"This book is of interest for all those professionals that carry out experimental and theoretical studies of intermolecular interactions..." ( Magazine of Modern Plastics, April 2007)
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