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

Biswajit Maiti, George C Schatz*

*Corresponding author for this work

Research output: Contribution to journalArticle

75 Scopus citations

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 (US)
Pages (from-to)12360-12371
Number of pages12
JournalJournal of Chemical Physics
Volume119
Issue number23
DOIs
StatePublished - Dec 15 2003

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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