An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl(X 1Σ+) → OH(X 2Π)+Cl(2P)

H. Koizumi; George C. Schatz; Mark S. Gordon

doi:10.1063/1.461562

An analytical representation of the lowest potential energy surface for the reaction O(³P)+HCl(X ¹Σ⁺) → OH(X 2Π)+Cl(²P)

H. Koizumi^*, George C. Schatz, Mark S. Gordon

^*Corresponding author for this work

Chemistry

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

75 Scopus citations

Abstract

We present a new analytical representation of the lowest ³A″ energy surface for the reaction O(³P) + HCl(X ¹Σ⁺) →OH(X ²Π) + Cl( ²P). This surface is derived by fitting ab initio calculations, and adjustments are made to the barrier height so that rate constants derived from accurate quantum scattering calculations match the room temperature thermal rate constants. Contributions to thermal and state resolved rate constants arising from reaction on the lowest ³A′ surface are also considered. Comparisons of thermal and state resolved rate constants with experiment are good except at high temperature where the ³A′ contributions are significant.

Original language	English (US)
Pages (from-to)	6421-6428
Number of pages	8
Journal	The Journal of Chemical Physics
Volume	95
Issue number	9
DOIs	https://doi.org/10.1063/1.461562
State	Published - 1991

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.461562

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title = "An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl(X 1Σ+) → OH(X 2Π)+Cl(2P)",

abstract = "We present a new analytical representation of the lowest 3A″ energy surface for the reaction O(3P) + HCl(X 1Σ+) →OH(X 2Π) + Cl( 2P). This surface is derived by fitting ab initio calculations, and adjustments are made to the barrier height so that rate constants derived from accurate quantum scattering calculations match the room temperature thermal rate constants. Contributions to thermal and state resolved rate constants arising from reaction on the lowest 3A′ surface are also considered. Comparisons of thermal and state resolved rate constants with experiment are good except at high temperature where the 3A′ contributions are significant.",

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year = "1991",

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T1 - An analytical representation of the lowest potential energy surface for the reaction O(3P)+HCl(X 1Σ+) → OH(X 2Π)+Cl(2P)

AU - Koizumi, H.

AU - Schatz, George C.

AU - Gordon, Mark S.

PY - 1991

Y1 - 1991

N2 - We present a new analytical representation of the lowest 3A″ energy surface for the reaction O(3P) + HCl(X 1Σ+) →OH(X 2Π) + Cl( 2P). This surface is derived by fitting ab initio calculations, and adjustments are made to the barrier height so that rate constants derived from accurate quantum scattering calculations match the room temperature thermal rate constants. Contributions to thermal and state resolved rate constants arising from reaction on the lowest 3A′ surface are also considered. Comparisons of thermal and state resolved rate constants with experiment are good except at high temperature where the 3A′ contributions are significant.

AB - We present a new analytical representation of the lowest 3A″ energy surface for the reaction O(3P) + HCl(X 1Σ+) →OH(X 2Π) + Cl( 2P). This surface is derived by fitting ab initio calculations, and adjustments are made to the barrier height so that rate constants derived from accurate quantum scattering calculations match the room temperature thermal rate constants. Contributions to thermal and state resolved rate constants arising from reaction on the lowest 3A′ surface are also considered. Comparisons of thermal and state resolved rate constants with experiment are good except at high temperature where the 3A′ contributions are significant.

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An analytical representation of the lowest potential energy surface for the reaction O(³P)+HCl(X ¹Σ⁺) → OH(X 2Π)+Cl(²P)

Abstract

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