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

Biswajit Maiti, George C Schatz

Research output: Contribution to journalArticle

74 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

  • Atomic and Molecular Physics, and Optics

Cite this

Theoretical studies of intersystem crossing effects in the O(3P, 1D) + H2 reaction. / Maiti, Biswajit; Schatz, George C.

In: Journal of Chemical Physics, Vol. 119, No. 23, 15.12.2003, p. 12360-12371.

Research output: Contribution to journalArticle

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