Semirigid vibrating rotor target model for CH4 dissociation on a Ni(111) surface

Yun Xiang, John Z.H. Zhang, Dun Y. Wang

Research output: Contribution to journalArticlepeer-review


The basic SVRT model was used to study dissociative chemisorption of methane at the atop site on Ni(111). It was found that the dissociation probability of methane is a strongly increasing function of the incident kinetic energy. The dissociation probability was substantially enhanced by excitation of the C-H stretching vibration, the reaction threshold being reduced by about 0.36 eV upon the v=0-1 excitation. Furthermore, the dissociation probability was found to be strongly dependent on the initial rotational orientation as characterized by a combination of the three quantum numbers (jkm).

Original languageEnglish (US)
Pages (from-to)7698-7704
Number of pages7
JournalJournal of Chemical Physics
Issue number16
StatePublished - Oct 22 2002

ASJC Scopus subject areas

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

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