Intermolecular Forces and Their Evaluation by Perturbation Theory

Intermolecular Forces and Their Evaluation by Perturbation Theory

Author: P. Arrighini

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 254

ISBN-13: 3642931820

DOWNLOAD EBOOK

The aim of these notes is to offer a modern picture of the pertur bative approach to the calculation of intermolecular forces. The point of view taken is that a perturbative series truncated at a low order can provide a valuable way for ~valuating interaction energies, especial ly if one limits oneself to the case of intermediate- and long-range distances between the interacting partners. Although the situation corresponding to short distances is essen tially left out from our presentation, the problems which are within the range of the theory form a vast and important class: a large var iety of phenomena of matter, in fact, depends on the existence of in teractions among atoms or molecules, which over a substantial range of distances should be classified as weak in comparison to the interactions occurring inside atoms or molecules. We are aware of the omission of some topics, which in principle could have been included in our review. For instance, a very scarce at tention has been paid to the analysis of problems involving interacting partners in degenerate states, which is of particular relevance in the case of interactions between excited atoms (only a rather quick presen tation of the formal apparatus of degenerate perturbation theory is in cluded in Chap. III). Interactions involving the simultaneous presence of more than two atoms (or mOlecules) have not been considered, with the consequent non-necessity of considering nonadditive effects which characterize the general N-body problem.


The Theory of Intermolecular Forces

The Theory of Intermolecular Forces

Author: Anthony Stone

Publisher: OUP Oxford

Published: 2013-02-01

Total Pages: 352

ISBN-13: 0191652954

DOWNLOAD EBOOK

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.


Intermolecular Forces and Clusters I

Intermolecular Forces and Clusters I

Author: D. Wales

Publisher: Springer Science & Business Media

Published: 2005-09-13

Total Pages: 234

ISBN-13: 9783540281948

DOWNLOAD EBOOK

Table of contents P.L.A. Popelier: Quantum Chemical Topology: on Bonds and Potentials.- A. Soncini, P.W. Fowler, L.W. Jenneskens: Angular Momentum and Spectral Decomposition of Ring Currents: Aromaticity and the Annulene Model.- S.L. Price, L.S. Price: Modelling Intermolecular Forces for Organic Crystal Structure Prediction.- C. Millot: Molecular Dynamics Simulations and Intermolecular Forces.- S. Tsuzuki: Interactions with Aromatic Rings


Molecular Dynamics

Molecular Dynamics

Author: Perla Balbuena

Publisher: Elsevier

Published: 1999-04-22

Total Pages: 971

ISBN-13: 0080536840

DOWNLOAD EBOOK

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).Features of this book:• Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD• Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers• Provides chemical reactions, interfaces, catalysis, surface phenomena and solidsAlthough the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.


The Theory of Intermolecular Forces

The Theory of Intermolecular Forces

Author: Anthony J. Stone

Publisher: Oxford University Press, USA

Published: 2013-01-31

Total Pages: 352

ISBN-13: 0199672393

DOWNLOAD EBOOK

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.


Problem Solving in Computational Molecular Science

Problem Solving in Computational Molecular Science

Author: Stephen Wilson

Publisher: Springer Science & Business Media

Published: 2012-12-06

Total Pages: 421

ISBN-13: 9400900392

DOWNLOAD EBOOK

For all practical purposes the basic physical equations governing the behaviour of a system at the molecular level can only be solved approximately. The key issue in any reliable and accurate computational study in molecular physics and quantum chemistry is the adoption of a suitable model which contains the essential physics and chemistry, is computationally tractable, and preferably amenable to systematic refinement. The provision of advice on the choice of an appropriate model for a specific problem has so far received scant attention. This issue is becoming acute as `standard' software packages are becoming widely available and are being increasingly heavily used in both the academic and industrial sectors by researchers who have received no special training in the theoretical physics and chemistry that underpins them. This volume provides researchers whose background may not be in the computational molecular sciences with the necessary background to make intelligent use of the methods available by performing reliable calculations of appropriate accuracy and making a considered interpretation of the data so obtained.


Intermolecular Forces

Intermolecular Forces

Author: Joseph O. Hirschfelder

Publisher: John Wiley & Sons

Published: 2009-09-08

Total Pages: 644

ISBN-13: 0470143975

DOWNLOAD EBOOK

The Advances in Chemical Physics series provides the chemical physics and physical chemistry fields with a forum for critical, authoritative evaluations of advances in every area of the discipline. Filled with cutting-edge research reported in a cohesive manner not found elsewhere in the literature, each volume of the Advances in Chemical Physics series serves as the perfect supplement to any advanced graduate class devoted to the study of chemical physics.