Computational Chemistry : Reviews of Current Trends, Vol. 6.

Summary

Titles

• Full Title: Computational Chemistry : Reviews of Current Trends, Vol. 6.

Series Statement

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Notes

• Preface ; Chapter 1: Relativistic Multireference Moller-Plesset Perturbation Theory ; Abstract ; 1.1 Introduction ; 1.2 Relativistic multireference Moller-Plesset perturbation theory ; 1.3 Computational ; 1.4 Relativistic MR-MP calculations on aluminumlike ions
• V. Acknowledgements References ; Chapter 4: A Review of Ab Initio Calculations on Proton Transfer in Zeolites ; Abstract ; Introduction ; Structure and Properties of Zeolites ; Experimental Methods and Evidence for Proton Transfer in Zeolites
• Applicability of Quantum Chemistry Methodology to the Investigation of Structural and Electronic Properties of Zeolite- Adsorbate Complexes Ab-initio Calculations of Properties of Zeolite-Adsorbate Adsorption Complexes ; Concluding Remarks ; References

Identifiers

• Isbns: 1281951471; 9781281951472; 9789812799937; 9812799931
• Oclc Number: (OCoLC)815754669

Publication Statement

• Publisher: World Scientific
• Date: 2001

Physical Description

• Extent: 1 online resource

Table Of Contents

• Preface ; Chapter 1: Relativistic Multireference Moller-Plesset Perturbation Theory ; Abstract ; 1.1 Introduction ; 1.2 Relativistic multireference Moller-Plesset perturbation theory ; 1.3 Computational ; 1.4 Relativistic MR-MP calculations on aluminumlike ions
• V. Acknowledgements References ; Chapter 4: A Review of Ab Initio Calculations on Proton Transfer in Zeolites ; Abstract ; Introduction ; Structure and Properties of Zeolites ; Experimental Methods and Evidence for Proton Transfer in Zeolites
• Applicability of Quantum Chemistry Methodology to the Investigation of Structural and Electronic Properties of Zeolite- Adsorbate Complexes Ab-initio Calculations of Properties of Zeolite-Adsorbate Adsorption Complexes ; Concluding Remarks ; References

Summary

• 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 multi-reference 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.

Subjects

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