Variational transition state theory and quasiclassical trajectory studies of the H2+OH→H+H2O reaction and some isotopic variants

Diego Troya*, Matthew J. Lakin, George C. Schatz, Miguel González

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

37 Scopus citations

Abstract

Two new analytical potential energy surfaces (QC and WSLFH) for H3O were characterized by calculating cross sections and rate constants for OH+H2, some isotopomers, and the reverse reaction. This extensive application was made possible by considering approximate procedures, namely, the QCT and VTST methods. The calculations show that the QC and WSLFH surfaces give almost identical cross sections for OH+H2.

Original languageEnglish (US)
Pages (from-to)1828-1842
Number of pages15
JournalJournal of Chemical Physics
Volume115
Issue number4
DOIs
StatePublished - Jul 22 2001

ASJC Scopus subject areas

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

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