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Benchmark Calculations of Thermal Reaction Rates. 1. Quantal Scattering Theory.

Author: David C Chatfield; Donald G Truhlar; David W Schwenke; MINNESOTA UNIV MINNEAPOLIS SCHOOL OF MATHEMATICS.
Publisher: Ft. Belvoir Defense Technical Information Center FEB 1991.
Edition/Format:   eBook : English
Database:WorldCat
Summary:
The thermal rate coefficient for the prototype reaction H + H sub 2, - H sub 2, + 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  Read more...
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Material Type: Internet resource
Document Type: Internet Resource
All Authors / Contributors: David C Chatfield; Donald G Truhlar; David W Schwenke; MINNESOTA UNIV MINNEAPOLIS SCHOOL OF MATHEMATICS.
OCLC Number: 227800079
Description: 6 pages

Abstract:

The thermal rate coefficient for the prototype reaction H + H sub 2, - H sub 2, + 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.

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