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

David C. Chatfield; Donald G. Truhlar; David W. Schwenke

doi:10.1063/1.459925

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

David C. Chatfield, Donald G. Truhlar, David W. Schwenke

Chemistry (Twin Cities)

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Abstract

The thermal rate coefficient for the prototype reaction H + H ₂→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.

Original language	English (US)
Pages (from-to)	2040-2044
Number of pages	5
Journal	The Journal of chemical physics
Volume	94
Issue number	3
DOIs	https://doi.org/10.1063/1.459925
State	Published - 1991

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10.1063/1.459925

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title = "Benchmark calculations of thermal reaction rates. I. Quantal scattering theory",

abstract = "The thermal rate coefficient for the prototype reaction H + H 2→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.",

author = "Chatfield, {David C.} and Truhlar, {Donald G.} and Schwenke, {David W.}",

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AU - Truhlar, Donald G.

AU - Schwenke, David W.

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N2 - The thermal rate coefficient for the prototype reaction H + H 2→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.

AB - The thermal rate coefficient for the prototype reaction H + H 2→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.

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

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