Potential Energy Surfaces and Dynamics Calculations

Potential Energy Surfaces and Dynamics Calculations

Author: Donald Truhlar

Publisher: Springer

ISBN: 1475717377

Category: Science

Page: 866

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The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes like scattering, energy transfer, and chemical reactions? It is becoming clearly recognized that the computer is leading to rapid progress in answering these questions. The computer allows probing dynamical mechanisms in fine detail and often allows us to answer questions that cannot be addressed with current experimental techniques. As we enter the 1980's, not only are more powerful and faster computers being used, but techniques and methods have been honed to a state where exciting and reliable data are being generated on a variety of systems at an unprecedented pace. The present volume presents a collection of work that illustrates the capabilities and some of the successes of this kind of computer-assisted research. In a 1978 Chemical Society Report, Frey and Walsh pointed out that "it is extremely doubtful if a calculated energy of activation for any unimolecular decomposition can replace an experimental deter mination. " However they also recorded that they "believe[d] that some of the elaborate calculations being performed at present do suggest that we may be approaching a time when a choice between reaction mechanisms will be helped by such [computational] work.
Potential Energy Surfaces and Dynamics Calculations
Language: en
Pages: 866
Authors: Donald Truhlar
Categories: Science
Type: BOOK - Published: 2013-06-20 - Publisher: Springer

The present volume is concerned with two of the central questions of chemical dynamics. What do we know about the energies of interaction of atoms and molecules with each other and with solid surfaces? How can such interaction energies be used to understand and make quantitative predictions about dynamical processes
Potential Energy Surfaces
Language: en
Pages: 233
Authors: Alexander F. Sax
Categories: Science
Type: BOOK - Published: 2012-12-06 - Publisher: Springer Science & Business Media

Potential Energy Surfaces is a collection of lectures given at the 1996 Mariapfarr Workshop in Theoretical Chemistry, organized by Alexander F. Sax. The Mariapfarr Workshops' aim is to discuss in-depth topics in Theoretical Chemistry. The target group of these workshops is graduate students and postdocs.
Potential Energy Surfaces
Language: en
Pages: 234
Authors: David Michael Hirst, Michael Hirst
Categories: Science
Type: BOOK - Published: 1985 - Publisher: Taylor & Francis Group

Books about Potential Energy Surfaces
Properties of Chemically Interesting Potential Energy Surfaces
Language: en
Pages: 183
Authors: Dietmar Heidrich, Wolfgang Kliesch, Wolfgang Quapp
Categories: Science
Type: BOOK - Published: 2012-12-06 - Publisher: Springer Science & Business Media

Contemporary chemical reaction theory is the characterization of Potential Energy Hypersurfaces (PES). The authors critically analyze chemically and mathematically suitable reaction path definitions. The book presents a simple mathematical analysis of stationary and critical points of the PES. It provides tools for studying chemical reactions by calculating reaction paths and
Proceedings of the Conference on Potential Energy Surfaces in Chemistry, August 10-13, 1970, University of California, Santa Cruz
Language: en
Pages: 159
Authors: William A. Lester (ed)
Categories: Chemistry, Physical and theoretical
Type: BOOK - Published: 1971 - Publisher:

Books about Proceedings of the Conference on Potential Energy Surfaces in Chemistry, August 10-13, 1970, University of California, Santa Cruz