SVRT calculation for bond-selective reaction H+HOD→H2+OD, HD+OH

Xin Zhang, Ke Li Han, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

The bond-selective branching reaction H + HOD→H2 + OD, HD + OH on the Schatz-Elgersma potential energy surface was discussed using the semigrid vibrating rotor target (SVRT) model. The time-dependent wavepacket calculation was carried out using SVRT model in four-mathematical dimensions with the remaining two coordinates fixed. The analysis showed that SVRT calculation produced excellent results for reaction H + HOD(100)→HD + OH, when O-D stretching mode was excited.

Original languageEnglish (US)
Pages (from-to)10197-10200
Number of pages4
JournalJournal of Chemical Physics
Volume116
Issue number23
DOIs
StatePublished - Jun 23 2002

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ASJC Scopus subject areas

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

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