TITLE

Benchmark calculations of thermal reaction rates. I. Quantal scattering theory

AUTHOR(S)
Chatfield, David C.; Truhlar, Donald G.; Schwenke, David W.
PUB. DATE
February 1991
SOURCE
Journal of Chemical Physics;2/1/1991, Vol. 94 Issue 3, p2040
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
The thermal rate coefficient for the prototype reaction H+H2→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.
ACCESSION #
7609642

 

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