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Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials
Item Dimensions: Array
Number Of Items: 1
Number Of Pages: 380
Publication Date: 2006-05-18
The subject of this book — intermolecular interactions— is as important in physics as in chemistry and molecularbiology. Intermolecular interactions are responsible for theexistence of liquids and solids in nature. They determine thephysical 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 qualitativedescription of different types of intermolecular forces at large,intermediate and short-range distances is presented. For the firsttime in the monographic literature, the temperature dependence ofthe dispersion forces is discussed, and it is shown that at finitetemperatures the famous Casimir-Polder asymptotic formula iscorrect only at narrow distance range. The author has aimed to makethe presentation understandable to a broad scope of readers withoutoversimplification. In Chapter 3, the methods of quantitativecalculation of the intermolecular interactions are discussed andmodern achievements are presented. This chapter should be helpfulfor scientists performing computer calculations of many-electronsystems.
The last two chapters are devoted to the many-body effects andmodel potentials. More than 50 model potentials exploited forprocessing experimental data and computer simulation in differentfields of physics, chemistry and molecular biology are represented.The widely used global optimisation methods: simulated annealing,diffusion equation method, basin-hopping algorithm, and geneticalgorithm are described in detail.
Significant efforts have been made to present the book in aself-sufficient way for readers. All the necessary mathematicalapparatus, including vector and tensor calculus and the elements ofthe group theory, as well as the main methods used for quantalcalculation of many-electron systems are presented in theappendices.