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

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this