Reaction dynamics of H3+ + CO on an interpolated potential energy surface

Hai Anh Le; Terry J. Frankcombe; Michael A. Collins

doi:10.1021/jp1060182

Reaction dynamics of H₃⁺ + CO on an interpolated potential energy surface

Hai Anh Le, Terry J. Frankcombe, Michael A. Collins

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

15 Citations (Scopus)

Abstract

An accurate potential energy surface for H₃⁺ + CO has been constructed by interpolation of ab initio data. The reaction cross sections and thermal rate coefficients for the production of HCO⁺ and HOC⁺ have been evaluated using quasiclassical trajectory simulations.

Original language	English
Pages (from-to)	10783-10788
Number of pages	6
Journal	Journal of Physical Chemistry A
Volume	114
Issue number	40
DOIs	https://doi.org/10.1021/jp1060182
Publication status	Published - 14 Oct 2010

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title = "Reaction dynamics of H3+ + CO on an interpolated potential energy surface",

abstract = "An accurate potential energy surface for H3+ + CO has been constructed by interpolation of ab initio data. The reaction cross sections and thermal rate coefficients for the production of HCO+ and HOC+ have been evaluated using quasiclassical trajectory simulations.",

author = "Le, {Hai Anh} and Frankcombe, {Terry J.} and Collins, {Michael A.}",

year = "2010",

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AU - Le, Hai Anh

AU - Frankcombe, Terry J.

AU - Collins, Michael A.

PY - 2010/10/14

Y1 - 2010/10/14

N2 - An accurate potential energy surface for H3+ + CO has been constructed by interpolation of ab initio data. The reaction cross sections and thermal rate coefficients for the production of HCO+ and HOC+ have been evaluated using quasiclassical trajectory simulations.

AB - An accurate potential energy surface for H3+ + CO has been constructed by interpolation of ab initio data. The reaction cross sections and thermal rate coefficients for the production of HCO+ and HOC+ have been evaluated using quasiclassical trajectory simulations.

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U2 - 10.1021/jp1060182

DO - 10.1021/jp1060182

M3 - Article

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

IS - 40

ER -

Reaction dynamics of H₃⁺ + CO on an interpolated potential energy surface

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