Computational Chemistry: Reviews Of Current Trends, Vol. 6

Marcel Allavena, Isaac B Bersuker, Carlos R Handy

• Publisher: World Scientific
• Year: 2001
• Print ISBN: 9789810246600, 9789810246600
• eBook ISBN: 9789812799937
• Topic: Physical Sciences
• Subtopic: Physical & Theoretical Chemistry

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.

Table of contents

• CONTENTS
• Preface
• Chapter 1: Relativistic Multireference Moller-Plesset Perturbation Theory
• Chapter 2: 15 Years of Car-Parrinello Simulations in Physics Chemistry and Biology
• Chapter 3: Methods of Combined Quantum/Classical (QM/MM) Modeling for Large Organometallic and Metallobiochemical Systems
• Chapter 4: A Review of Ab Initio Calculations on Proton Transfer in Zeolites
• Chapter 5: Ionic Clusters with Weakly Interacting Components-Magic Numbers Rationalized by the Shell Structure
• Chapter 6: Turning Point Quantization and Scalet-Wavelet Analysis
• Bibliography
• Index