Time-dependent quantum wave packet studies of the F+HCl and F+DCl reactions

Bi Yu Tang; Ben Hui Yang; Ke Li Han; Rui Qin Zhang; John Z.H. Zhang

doi:10.1063/1.1323504

Time-dependent quantum wave packet studies of the F+HCl and F+DCl reactions

Bi Yu Tang, Ben Hui Yang, Ke Li Han, Rui Qin Zhang, John Z.H. Zhang

Chemistry

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

Abstract

Three-dimensional time-dependent quantum wave-pack calculations were carried out for the F+HCl and F+DCl reactions. The energy-dependence of reaction probability exhibited oscillating structure in the F+HCl reaction. The effects of initial state excitation on the total reaction probabilities as a function of collision energy were investigated. The rotational excitation led to an increase in the reaction probability at low collision energy. Thermal rate constants for the reactions are calculated.

Original language	English (US)
Pages (from-to)	10105-10113
Number of pages	9
Journal	Journal of Chemical Physics
Volume	113
Issue number	22
DOIs	https://doi.org/10.1063/1.1323504
State	Published - Dec 8 2000

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1323504

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abstract = "Three-dimensional time-dependent quantum wave-pack calculations were carried out for the F+HCl and F+DCl reactions. The energy-dependence of reaction probability exhibited oscillating structure in the F+HCl reaction. The effects of initial state excitation on the total reaction probabilities as a function of collision energy were investigated. The rotational excitation led to an increase in the reaction probability at low collision energy. Thermal rate constants for the reactions are calculated.",

author = "Tang, {Bi Yu} and Yang, {Ben Hui} and Han, {Ke Li} and Zhang, {Rui Qin} and Zhang, {John Z.H.}",

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AU - Tang, Bi Yu

AU - Yang, Ben Hui

AU - Han, Ke Li

AU - Zhang, Rui Qin

AU - Zhang, John Z.H.

PY - 2000/12/8

Y1 - 2000/12/8

N2 - Three-dimensional time-dependent quantum wave-pack calculations were carried out for the F+HCl and F+DCl reactions. The energy-dependence of reaction probability exhibited oscillating structure in the F+HCl reaction. The effects of initial state excitation on the total reaction probabilities as a function of collision energy were investigated. The rotational excitation led to an increase in the reaction probability at low collision energy. Thermal rate constants for the reactions are calculated.

AB - Three-dimensional time-dependent quantum wave-pack calculations were carried out for the F+HCl and F+DCl reactions. The energy-dependence of reaction probability exhibited oscillating structure in the F+HCl reaction. The effects of initial state excitation on the total reaction probabilities as a function of collision energy were investigated. The rotational excitation led to an increase in the reaction probability at low collision energy. Thermal rate constants for the reactions are calculated.

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Time-dependent quantum wave packet studies of the F+HCl and F+DCl reactions

Abstract

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