Stereodynamics and rovibrational effect for H+CH4(v,j,K,n)→H2+CH3 reaction

Mingliang Wang, J. Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

The influence of rotational and vibrational excitation of the reagent on reactivity for the benchmark reaction H+CH4(v,j,K,n) was examined by employing the semirigid vibrating rotor target (SVRT) model. The possibility of using SVRT pseudovibration to represent true molecular vibration was investigated. The vibration-averaged rate constant were calculated at and below room temperature for this purpose. The effects of initial orientation of the reagents on reaction probability were also examined. The results suggested that it was possible to design relative orientations of reagent molecules to maximize and minimize reaction probabilities.

Original languageEnglish (US)
Pages (from-to)6497-6504
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number15
DOIs
StatePublished - Apr 15 2002

ASJC Scopus subject areas

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

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