Computational Chemistry: Reviews Of Current Trends, Vol. 6 PDF

Edited by Allavena Marcel Allavena, Bersuker Isaac B Bersuker, Handy Carlos R Handy, Leszczynski Jerzy Leszczynski, Roszak Szczepan Roszak, Rothlisberger Ursula Rothlisberger, Ishikawa Yasuyuki Ishikawa

Part of the Computational Chemistry: Reviews Of Current Trends series

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Description

There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences.

Recent developments in nanotechnology allow us to detect a layer of single atoms.

Researchers are able not only to image but also to manipulate molecules and atoms.

It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers.

That is the aim of this volume - it provides up-to-date reviews which cover representative areas of computational chemistry.In Chapter 1, Y Ishikawa and M J Vilkas provide a review of multireference Moller-Plesset (MR-MP) perturbation theory.

Fifteen years ago Roberto Car of Princeton University and Michele Parrinello of Max Planck Institute introduced a method that revolutionized electronic structure calculations for molecules, liquids and solids.

Ursula Rothlisberger, a former member of Parrinello's group, reviews the formation of the method in its most common implementations in Chapter 2.

In the third chapter, Isaac B Bersuker describes the general theory of the combined quantum mechanics-molecular mechanics (QM/MM) approach.

In Chapter 4, Marcel Allavena and David White present a review of applications of computational chemistry to proton transfer, the primary process for acid-base chemistry on zeolites.

Chapter 5 is a review by S Roszak and J Leszczynski of recent data on the clusters formed from the charged ion and weakly interacting ligands.

The last chapter, contributed by Carlos R Handy, is devoted to recent developments in the incorporation of continuous wavelet transform analysis into quantum operator theory.