Quantum mechanical rate coefficients for the Cl + H2 reaction

Steven L. Mielke; Thomas C. Allison; Donald G. Truhlar; David W. Schwenke

doi:10.1021/jp960782b

Quantum mechanical rate coefficients for the Cl + H₂ reaction

Steven L. Mielke
, Thomas C. Allison
, Donald G. Truhlar
, David W. Schwenke

Chemistry (Twin Cities)

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

80 Scopus citations

Abstract

We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.

Original language	English (US)
Pages (from-to)	13588-13593
Number of pages	6
Journal	Journal of physical chemistry
Volume	100
Issue number	32
DOIs	https://doi.org/10.1021/jp960782b
State	Published - Aug 8 1996

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title = "Quantum mechanical rate coefficients for the Cl + H2 reaction",

abstract = "We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.",

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year = "1996",

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doi = "10.1021/jp960782b",

language = "English (US)",

volume = "100",

pages = "13588--13593",

journal = "Journal of physical chemistry",

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T1 - Quantum mechanical rate coefficients for the Cl + H2 reaction

AU - Mielke, Steven L.

AU - Allison, Thomas C.

AU - Truhlar, Donald G.

AU - Schwenke, David W.

PY - 1996/8/8

Y1 - 1996/8/8

N2 - We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.

AB - We present quantal reaction rate coefficients obtained from well-converged cumulative reaction probabilities calculated by an algebraic variational method for total angular momentum J in the range 0-6 and obtained from the separable-rotation approximation for J ≠ 6. These results are used to test variational transition state theory calculations with optimized multidimensional tunneling contributions and are compared to experiment.

UR - https://www.scopus.com/pages/publications/33750105711

UR - https://www.scopus.com/pages/publications/33750105711#tab=citedBy

U2 - 10.1021/jp960782b

DO - 10.1021/jp960782b

M3 - Article

AN - SCOPUS:33750105711

SN - 0022-3654

VL - 100

SP - 13588

EP - 13593

JO - Journal of physical chemistry

JF - Journal of physical chemistry

IS - 32

ER -

Quantum mechanical rate coefficients for the Cl + H₂ reaction

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