A separable rotation approximation for the calculation of chemical reaction rates

Steven L. Mielke; Gillian C. Lynch; Donald G. Truhlar; David W. Schwenke

doi:10.1016/0009-2614(93)90124-J

A separable rotation approximation for the calculation of chemical reaction rates

Steven L. Mielke
, Gillian C. Lynch
, Donald G. Truhlar
, David W. Schwenke

Research output: Contribution to journal › Article › peer-review

39 Scopus citations

Abstract

We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H₂ reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 K.

Original language	English (US)
Pages (from-to)	441-446
Number of pages	6
Journal	Chemical Physics Letters
Volume	216
Issue number	3-6
DOIs	https://doi.org/10.1016/0009-2614(93)90124-J
State	Published - Dec 31 1993
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(93)90124-J

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title = "A separable rotation approximation for the calculation of chemical reaction rates",

abstract = "We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H2 reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5\% for reaction rates up to 1500 K.",

author = "Mielke, \{Steven L.\} and Lynch, \{Gillian C.\} and Truhlar, \{Donald G.\} and Schwenke, \{David W.\}",

note = "Funding Information: This work wass upportedin part by the National ScienceF oundationa nd NASA.",

year = "1993",

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doi = "10.1016/0009-2614(93)90124-J",

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T1 - A separable rotation approximation for the calculation of chemical reaction rates

AU - Mielke, Steven L.

AU - Lynch, Gillian C.

AU - Truhlar, Donald G.

AU - Schwenke, David W.

N1 - Funding Information: This work wass upportedin part by the National ScienceF oundationa nd NASA.

PY - 1993/12/31

Y1 - 1993/12/31

N2 - We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H2 reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 K.

AB - We present a simple, yet remarkably accurate, approximate formula for the calculation of cumulative reaction probabilities and chemical reaction rates based on a separable-rotation approximation. The method allows a calculation of the full rate constant based on results for a single value of the total angular momentum J, and a criterion for selecting an appropriate value of J is provided. The method is tested for the D+H2 reaction by new accurate quantal calculations of the cumulative reaction probability and by comparisons employing previous accurate quantal calculations of rate constants. The rate constants predicted from results with a single value of J agree with full calculations to within 5% for reaction rates up to 1500 K.

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U2 - 10.1016/0009-2614(93)90124-J

DO - 10.1016/0009-2614(93)90124-J

M3 - Article

AN - SCOPUS:0000483923

SN - 0009-2614

VL - 216

SP - 441

EP - 446

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-6

ER -

A separable rotation approximation for the calculation of chemical reaction rates

Abstract

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