The Theory of Intermolecular Forces

Передня обкладинка
OUP Oxford, 31 січ. 2013 р. - 339 стор.
The theory of intermolecular forces has advanced very greatly in recent years. It has become possible to carry out accurate calculations of intermolecular forces for molecules of useful size, and to apply the results to important practical applications such as understanding protein structure and function, and predicting the structures of molecular crystals. The Theory of Intermolecular Forces sets out the mathematical techniques that are needed to describe and calculate intermolecular interactions and to handle the more elaborate mathematical models. It describes the methods that are used to calculate them, including recent developments in the use of density functional theory and symmetry-adapted perturbation theory. The use of higher-rank multipole moments to describe electrostatic interactions is explained in both Cartesian and spherical tensor formalism, and methods that avoid the multipole expansion are also discussed. Modern ab initio perturbation theory methods for the calculation of intermolecular interactions are discussed in detail, and methods for calculating properties of molecular clusters and condensed matter for comparison with experiment are surveyed.
 

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Зміст

1 Introduction
1
2 Molecules in Electric Fields
13
3 Electrostatic Interactions between Molecules
43
4 Perturbation Theory of Intermolecular Forces at Long Range
57
5 Ab Initio Methods
74
6 Perturbation Theory of Intermolecular Forces at Short Range
100
7 Distributed Multipole Expansions
122
8 ShortRange Effects
141
13 Theory and Experiment
240
Cartesian Tensors
267
Spherical Tensors
271
Introduction to Perturbation Theory
277
Conversion Factors
283
CartesianSpherical Conversion Tables
285
Interaction Functions
291
References
298

9 Distributed Polarizabilities
159
10 Manybody Effects
182
11 Interactions Involving Excited States
194
12 Practical Models for Intermolecular Potentials
201

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Про автора (2013)


Anthony Stone, Emeritus Professor, Theoretical Chemistry, University of Cambridge

Anthony Stone, Emeritus Professor of Theoretical Chemistry, University of Cambridge, studied at the University of Cambridge, and after a short period in the United States took up a teaching and research position at Cambridge, where he has remained. He retired in 2006.

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