Time-dependent quantum dynamics study of the C + CH reaction on the 2A′ surface

Bi Yu Tang, Mao Du Chen, Ke Li Han, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

Three-dimensional time-dependent quantum wave packet calculation was carried out to study the dynamics of the C + CH reaction on the 2A′ potential energy surface. The energy dependence of the calculated total reaction probabilities exhibits no long-lived resonance despite the presence of a deep well, a feature similar to that on the 1A2 surface. The effect of initial vibrational and rotational excitation of the reagent on reactivity is investigated, and the reaction rate constants and integral cross sections are calculated and compared with quasiclassical trajectory results. This study shows that results of the quantum calculation are generally in good agreement with the QCT results and the difference is relatively small. The analysis of stereodynamics indicates that the C + CH reaction could occur within a wide range of the attack angle. The C side of the product CH (molecule or radical) is the slight favorite side for the reactive attack.

Original languageEnglish (US)
Pages (from-to)8629-8634
Number of pages6
JournalJournal of Physical Chemistry A
Volume105
Issue number38
DOIs
StatePublished - Sep 27 2001

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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