Theoretical studies of intersystem crossing effects in the O(3P, 1D) + H2 reaction

Biswajit Maiti, George C. Schatz

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75 Citations (Scopus)

Abstract

A new procedure to study intersystem crossing effects in bimolecular reaction dynamics was developed and applied to the O+H2 reaction. The required spin-orbit coupling matrix elements were computed using a truncated and decoupled four-state basis and these spin-orbit matrix elements were fitted to obtain smooth coupling surfaces in full dimensionality for the first time. In addition, a novel mixed representation for performing the TSH calculations was introduced.

Original languageEnglish
Pages (from-to)12360-12371
Number of pages12
JournalJournal of Chemical Physics
Volume119
Issue number23
DOIs
Publication statusPublished - Dec 15 2003

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ASJC Scopus subject areas

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

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