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Benchmark calculations of thermal reaction rates. I - Quantal scattering theoryThe thermal rate coefficient for the prototype reaction H + H2 yields H2 + H with zero total angular momentum is calculated by summing, averaging, and numerically integrating state-to-state reaction probabilities calculated by time-independent quantum-mechanical scattering theory. The results are very carefully converged with respect to all numerical parameters in order to provide high-precision benchmark results for confirming the accuracy of new methods and testing their efficiency.
Document ID
19910040297
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Chatfield, David C. (Minnesota Univ. Minneapolis, MN, United States)
Truhlar, Donald G. (Minnesota, University Minneapolis, United States)
Schwenke, David W. (NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 14, 2013
Publication Date
February 1, 1991
Publication Information
Publication: Journal of Chemical Physics
Volume: 94
ISSN: 0021-9606
Subject Category
ATOMIC AND MOLECULAR PHYSICS
Distribution Limits
Public
Copyright
Other