Quantum scattering calculation of the O( 1D) + HBr reaction

Bi Yu Tang; Qian Kun Tang; Mao Du Chen; Ke Li Han; John Z.H. Zhang

doi:10.1063/1.1689956

Quantum scattering calculation of the O( ¹D) + HBr reaction

Bi Yu Tang, Qian Kun Tang, Mao Du Chen, Ke Li Han, John Z.H. Zhang

Chemistry

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

Abstract

An accurate ab initio global potential energy surface was used for the three-dimensional time-dependent quantum wave packet calculation of the O( ¹D)+HBr reaction. The domination of the initial state-selected reaction probabilities by resonance structures was shown by the calculations. The computation of the energy dependence of the reaction cross-section show decreasing function of the translational energy. The computation of the thermal rate constants show that they are independent on the temperature.

Original language	English (US)
Pages (from-to)	8537-8543
Number of pages	7
Journal	Journal of Chemical Physics
Volume	120
Issue number	18
DOIs	https://doi.org/10.1063/1.1689956
State	Published - May 8 2004

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1689956

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title = "Quantum scattering calculation of the O( 1D) + HBr reaction",

abstract = "An accurate ab initio global potential energy surface was used for the three-dimensional time-dependent quantum wave packet calculation of the O( 1D)+HBr reaction. The domination of the initial state-selected reaction probabilities by resonance structures was shown by the calculations. The computation of the energy dependence of the reaction cross-section show decreasing function of the translational energy. The computation of the thermal rate constants show that they are independent on the temperature.",

author = "Tang, {Bi Yu} and Tang, {Qian Kun} and Chen, {Mao Du} and Han, {Ke Li} and Zhang, {John Z.H.}",

year = "2004",

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AU - Tang, Bi Yu

AU - Tang, Qian Kun

AU - Chen, Mao Du

AU - Han, Ke Li

AU - Zhang, John Z.H.

PY - 2004/5/8

Y1 - 2004/5/8

N2 - An accurate ab initio global potential energy surface was used for the three-dimensional time-dependent quantum wave packet calculation of the O( 1D)+HBr reaction. The domination of the initial state-selected reaction probabilities by resonance structures was shown by the calculations. The computation of the energy dependence of the reaction cross-section show decreasing function of the translational energy. The computation of the thermal rate constants show that they are independent on the temperature.

AB - An accurate ab initio global potential energy surface was used for the three-dimensional time-dependent quantum wave packet calculation of the O( 1D)+HBr reaction. The domination of the initial state-selected reaction probabilities by resonance structures was shown by the calculations. The computation of the energy dependence of the reaction cross-section show decreasing function of the translational energy. The computation of the thermal rate constants show that they are independent on the temperature.

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Quantum scattering calculation of the O( ¹D) + HBr reaction

Abstract

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