The Theory of Intermolecular Forces

Bol

The Theory of Intermolecular Forces sets out the mathematical techniques needed to describe and calculate intermolecular interactions in physics and chemistry, and to handle the more elaborate mathematical models used to represent them. 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.

Bol Partner

The theory of intermolecular force has advanced greatly in the last ten or fifteen years. The improved experimental and computational methods have made it possible to develop much more meticulous descriptions, and simple empirical models are no longer adequate to account for the detailed and accurate experimental measurements that are now available. Therefore a knowledge of advanced mathematical techniques is essential.The Theory of Intermolecular Forces is the first book to fully describe these techniques. Stone explains recent advances and sets out the mathematical techniques needed to handle the more elaborate models being used increasingly by both theoreticians and experimentalists in spectroscopy, molecular dynamics, and molecular modeling. Techniques described include the use of higher-rank multipole moments to describe electrostatic interactions, Cartesian and spherical tensor methods, and modernab initio perturbation theories of intermolecular interactions