intermolecular interactions: physical picture, computational methods and model potentials (en Inglés)
Reseña del libro "intermolecular interactions: physical picture, computational methods and model potentials (en Inglés)"
the author published in 1986 the book: i.g. kaplan theory of molecular interactions, elsevier, amsterdam. it was a translation from the corrected edition in russian, published in 1982. this book has been often cited and used by professors of different universities in their lectures. however, for the last 20 years many new theoretical and experimental results and achievements were obtained and some old conclusions need a reassessment. this book is not simply an up-date edition of the previous edition; it is written in a different, pedagogical way. it contains 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. the challenge has been to make this book self-sufficient, so that the readers will not have to use other books, including quantum-chemical textbooks. the book contains qualitative description of different types of intermolecular forces (direct electrostatic, induction, dispersion, exchange, relativistic, etc.) with simple estimation formulae and description of their application to study molecular complexes, clusters, and condensed state. also, all important methods applied in quantum-mechanical calculations of intermolecular potentials and different types of intermolecular forces are rigorously described. at large distances where the overlap of wave functions of interacting molecules is negligible and multipole expansion is valid, the energy of imi is presented via the sum of the multiple-multiple interactions in different orders of the rayleigh-schrqdinger perturbation theory. at short and intermediate distances, the symmetry adapted perturbation theory and the so-called supermolecular approach are described. in the latter two or more interacting molecules are considered as a supermolecule to which modern quantum-chemical suites of program can be applied. the detailed presentation of the methods these program are based is given. among them are the self-consistent field method with different forms of the electron correlation account and density functional theory approaches. in a special chapter, the manifestations of nonadditive effects, the many-body forces and their role in the metal cluster formation are described. in this chapter the original author contributions for the last ten years are also included. the largest chapter is devoted to model potentials used for treating experimental data and extracting the information about imi by fitting parameters in the model potentials. these fitted model potentials are used for computer simulation in different fields of physics, chemistry and biology. the total number of described and discussed model potentials is more than 50. it is therefore the most comprehensive account published in the last 20 years. the direct methods of reconstruction of model potentials from experimental data (without a priory given analytical form) are also presented as well as the so-called ab initio model potentials with parameters found by fitting the ab initio calculated potential surfaces. the mathematical apparatus (vector and tensor calculus, matrices and group theory) needed for the study of this book are presented in the appendix. the description of fundamentals and peculiarities of main quantum-mechanical methods of calculation of many-electron systems are also carried out in the appendix. readers can use this part as a reference book. readers who are only interested in the applications of the imi concepts can omit the appendix.
