New Methods in Computational Quantum Mechanics, Volume 93

Ilya Prigogine

ISBN 10: 0471191272 / ISBN 13: 9780471191278

Published by Wiley Jun 1997, 1997

About this Item

Neuware - The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry.

Seller Inventory # 9780471191278

Bibliographic Details

• Title: New Methods in Computational Quantum Mechanics, Volume 93
• Publisher: Wiley Jun 1997
• Publication Date: 1997
• Language: English
• ISBN 10: 0471191272
• ISBN 13: 9780471191278
• Binding: Taschenbuch
• Condition: Neu
• Dimensions: 234W x 156H x 44D millimeters 234 millimeters width by 156 millimeters height by 44 millimeters depth
• Weight: 1232 grams

About this title

Synopsis

The use of quantum chemistry for the quantitative prediction of molecular properties has long been frustrated by the technical difficulty of carrying out the needed computations. In the last decade there have been substantial advances in the formalism and computer hardware needed to carry out accurate calculations of molecular properties efficiently. These advances have been sufficient to make quantum chemical calculations a reliable tool for the quantitative interpretation of chemical phenomena and a guide to laboratory experiments. However, the success of these recent developments is not well known outside the community of practitioners. In order to make the larger community of chemical physicists aware of the current state of the subject, this self-contained volume of Advances in Chemical Physics surveys a number of the recent accomplishments in computational quantum chemistry.

Supplemented with more than 150 illustrations, this volume provides evaluations of a broad range of methods, including:

• Quantum Monte Carlo methods in chemistry
• Monte Carlo methods for real-time path integration
• The Redfield equation in condensed-phase quantum dynamics
• Multiconfigurational perturbation theory―applications in electronic spectroscopy
• Electronic structure calculations for molecules containing transition metals
• And more.

About the Author

ILYA PRIGOGINE is Director of the Instituts Internationaux dePhysique et de Chimie, E. Solvay, Brussels, Belgium. Dr. Prigogineis also the Ashbel Smith Professor of Physics at The University ofTexas at Austin, where he is also Director of the Ilya PrigogineCenter for Studies in Statistical Mechanics and Complex Systems. In1977 he was awarded the Nobel Prize in Chemistry.

STUART A. RICE is the Frank P. Hixon Distinguished ServiceProfessor in the James Franck Institute and the Department ofChemistry of the University of Chicago.