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Classical trajectory studies of gas phase reaction dynamics and kinetics using ab initio potential energy surfacesStrategies for constructing global potential energy surfaces from a limited number of accurate ab initio electronic energy calculations are discussed. Generally, these data are concentrated in small regions of configuration space (e.g., in the vicinity of saddle points and energy minima) and difficulties arise in generating a potential function that is globally well-behaved. Efficient computer codes for carrying out classical trajectory calculations on vector and parallel processors are also described. Illustrations are given from recent work on the following chemical systems: Ca + HF yields CaF + H, H + H + H2 yields H2 + H2, N + O2 yields NO + O and O + N2 yields NO + N. The dynamics and kinetics of metathesis, dissociation, recombination, energy transfer and complex formation processes will be discussed.
Document ID
19900029216
Acquisition Source
Legacy CDMS
Document Type
Conference Proceedings
Authors
Jaffe, Richard L.
(NASA Ames Research Center Moffett Field, CA, United States)
Pattengill, Merle D.
(Kentucky, University Lexington, United States)
Schwenke, David W.
(Eloret Institute Sunnyvale, CA, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1989
Subject Category
Inorganic And Physical Chemistry
Accession Number
90A16271
Distribution Limits
Public
Copyright
Other

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