Time-dependent quantum dynamics study of the Cl+H2 reaction

Ben Hui Yang; Hong Tao Gao; Ke Li Han; John Z.H. Zhang

doi:10.1063/1.481933

Time-dependent quantum dynamics study of the Cl+H₂ reaction

Ben Hui Yang, Hong Tao Gao, Ke Li Han, John Z.H. Zhang

Chemistry

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

Abstract

Quantum dynamics studies for the Cl+H₂ reaction system were carried out using a time-dependent wave packet approach. Initial state-selected total reaction probabilities for total angular momentum J were computed on the G3 and BW2 potential surfaces. A comparison of the computational results with the experimental ones showed good agreement.

Original language	English (US)
Pages (from-to)	1434-1440
Number of pages	7
Journal	Journal of Chemical Physics
Volume	113
Issue number	4
DOIs	https://doi.org/10.1063/1.481933
State	Published - Jul 2000

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.481933

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title = "Time-dependent quantum dynamics study of the Cl+H2 reaction",

abstract = "Quantum dynamics studies for the Cl+H2 reaction system were carried out using a time-dependent wave packet approach. Initial state-selected total reaction probabilities for total angular momentum J were computed on the G3 and BW2 potential surfaces. A comparison of the computational results with the experimental ones showed good agreement.",

author = "Yang, {Ben Hui} and Gao, {Hong Tao} and Han, {Ke Li} and Zhang, {John Z.H.}",

year = "2000",

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AB - Quantum dynamics studies for the Cl+H2 reaction system were carried out using a time-dependent wave packet approach. Initial state-selected total reaction probabilities for total angular momentum J were computed on the G3 and BW2 potential surfaces. A comparison of the computational results with the experimental ones showed good agreement.

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Time-dependent quantum dynamics study of the Cl+H₂ reaction

Abstract

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