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

Research output: Contribution to journalArticle

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 languageEnglish (US)
Pages (from-to)7182-7187
Number of pages6
JournalJournal of Chemical Physics
Volume113
Issue number17
DOIs
StatePublished - Nov 1 2000

Fingerprint

Wave packets
reaction time
wave packets
Potential energy surfaces
Quantum theory
Rate constants
Trajectories
reagents
quantum mechanics
reactivity
potential energy
trajectories
cross sections
excitation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Quantum dynamics study of the Cl+D2 reaction : Time-dependent wave packet calculations. / Yang, Ben Hui; Tang, Bi Yu; Yin, Hong Ming; Han, Ke Li; Zhang, John Z H.

In: Journal of Chemical Physics, Vol. 113, No. 17, 01.11.2000, p. 7182-7187.

Research output: Contribution to journalArticle

Yang, Ben Hui ; Tang, Bi Yu ; Yin, Hong Ming ; Han, Ke Li ; Zhang, John Z H. / Quantum dynamics study of the Cl+D2 reaction : Time-dependent wave packet calculations. In: Journal of Chemical Physics. 2000 ; Vol. 113, No. 17. pp. 7182-7187.
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