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Home > Science & Nature > Chemistry > Chemistry - Physical & Theoretical > Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials
Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials
by Kaplan, Ilya G.
 
 
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Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials
"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 monographic literature, the temperature dependence of the dispersion forces is discussed, and it is shown that at finite temperatures the famous Casimir-Polder asymptotic formula is correct only at narrow distance range. 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 global optimisation 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. "



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Title of ebook: Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials
ISBN: 9780470863336
parent-ISBN: 9780470863329
Publisher: John Wiley & Sons, Ltd.
Internet download file size: 2042 kb
Pages: 380
Published: 05-2006
Released online for download: 05-01-2006
Author of eBook: Kaplan, Ilya G.
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Intermolecular Interactions

Physical Picture, Computational Methods and Model Potentials

Chapter One

Background Knowledge

1.1 The Subject and its Specificity

The importance of intermolecular forces in Nature is very difficult to overestimate. It is sufficient to say that the existence of liquids and solids is due to intermolecular interactions. In the absence of intermolecular interactions our world would be a uniform ideal gas.

A knowledge of the physics of intermolecular interactions is required to solve a wide class of problems in physics, chemistry and biology. The thermodynamic properties of gases and liquids and their kinetic characteristics (the coefficients of heat conductivity, diffusion etc.) are determined by the nature of intermolecular interactions. Intermolecular forces also determine to a large degree the properties of crystals, such as the equilibrium geometry, the binding energy, phonon spectra, etc.

Intermolecular interactions are involved in the formation of complicated chemical complexes, such as charge-transfer and hydrogen-bond compl ... read full excerpt from Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials ebook



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