Quantum dynamics study of the Cl+D2 reaction: Time-dependent wave packet calculations

Ben Hui Yang; Bi Yu Tang; Hong Ming Yin; Ke Li Han; John Z H Zhang

doi:10.1063/1.1311799

Quantum dynamics study of the Cl+D₂ reaction: Time-dependent wave packet calculations

Ben Hui Yang, Bi Yu Tang, Hong Ming Yin, Ke Li Han, John Z H Zhang

Chemistry

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

Abstract

The total reaction probabilities and integral cross sections for the D₂Cl reaction on the G3 and BW2 potential energy surfaces were studied using time-dependent wave packet calculations. The reaction constants from the quantum mechanics and quasiclassical trajectory calculations were also made. The effect of the reagent's rotational excitation on the quantum reactivity was on the G3 surface. However, such effect was positive while on the BW2 surface.

Original language	English (US)
Pages (from-to)	7182-7187
Number of pages	6
Journal	Journal of Chemical Physics
Volume	113
Issue number	17
DOIs	https://doi.org/10.1063/1.1311799
State	Published - Nov 1 2000

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1311799

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title = "Quantum dynamics study of the Cl+D2 reaction: Time-dependent wave packet calculations",

abstract = "The total reaction probabilities and integral cross sections for the D2Cl reaction on the G3 and BW2 potential energy surfaces were studied using time-dependent wave packet calculations. The reaction constants from the quantum mechanics and quasiclassical trajectory calculations were also made. The effect of the reagent's rotational excitation on the quantum reactivity was on the G3 surface. However, such effect was positive while on the BW2 surface.",

author = "Yang, {Ben Hui} and Tang, {Bi Yu} and Yin, {Hong Ming} and Han, {Ke Li} and Zhang, {John Z H}",

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AU - Zhang, John Z H

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N2 - The total reaction probabilities and integral cross sections for the D2Cl reaction on the G3 and BW2 potential energy surfaces were studied using time-dependent wave packet calculations. The reaction constants from the quantum mechanics and quasiclassical trajectory calculations were also made. The effect of the reagent's rotational excitation on the quantum reactivity was on the G3 surface. However, such effect was positive while on the BW2 surface.

AB - The total reaction probabilities and integral cross sections for the D2Cl reaction on the G3 and BW2 potential energy surfaces were studied using time-dependent wave packet calculations. The reaction constants from the quantum mechanics and quasiclassical trajectory calculations were also made. The effect of the reagent's rotational excitation on the quantum reactivity was on the G3 surface. However, such effect was positive while on the BW2 surface.

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Quantum dynamics study of the Cl+D₂ reaction: Time-dependent wave packet calculations

Abstract

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