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

Ben Hui Yang, Hong Ming Yin, Ke Li Han, John Zhang

Research output: Contribution to journalArticle

Abstract

The dynamics of the Cl + HD reaction has been studied by means of time-dependent quantum wave packet calculations on the G3 and BW2 potential energy surfaces. Initial state-specific total reaction probabilities and integral cross sections are calculated, and the thermal rate constant is obtained. The good agreement was shown in the comparison of our integral cross sections with other quantum mechanics calculations on the same PES. The thermal rate constants on the G3 surface are close to the experiment findings. In the case of neglect of spin-orbit coupling in the ab initio calculations of the BW2 surface, the thermal rate constants on the surface are somewhat higher than the experimental measurement. When the spin-orbit coupling is taken into account, the thermal rate constants on the BW2 surface are close to the experiment as well.

Original languageEnglish (US)
Pages (from-to)10517-10525
Number of pages9
JournalJournal of Physical Chemistry A
Volume104
Issue number45
StatePublished - Nov 16 2000

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Rate constants
Orbits
Wave packets
Potential energy surfaces
Quantum theory
orbits
cross sections
Experiments
wave packets
quantum mechanics
potential energy
Hot Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Yang, B. H., Yin, H. M., Han, K. L., & Zhang, J. (2000). Time-dependent quantum dynamics study of the Cl + HD reaction. Journal of Physical Chemistry A, 104(45), 10517-10525.

Time-dependent quantum dynamics study of the Cl + HD reaction. / Yang, Ben Hui; Yin, Hong Ming; Han, Ke Li; Zhang, John.

In: Journal of Physical Chemistry A, Vol. 104, No. 45, 16.11.2000, p. 10517-10525.

Research output: Contribution to journalArticle

Yang, BH, Yin, HM, Han, KL & Zhang, J 2000, 'Time-dependent quantum dynamics study of the Cl + HD reaction', Journal of Physical Chemistry A, vol. 104, no. 45, pp. 10517-10525.
Yang, Ben Hui ; Yin, Hong Ming ; Han, Ke Li ; Zhang, John. / Time-dependent quantum dynamics study of the Cl + HD reaction. In: Journal of Physical Chemistry A. 2000 ; Vol. 104, No. 45. pp. 10517-10525.
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