Significant nonadiabatic effects in the S(1D) + HD reaction

Tian Shu Chu, Ke Li Han*, George C Schatz

*Corresponding author for this work

Research output: Contribution to journalArticle

67 Scopus citations

Abstract

A nonadiabatic quantum dynamics calculation involving four coupled potential energy surfaces (two degenerate 3A″, one 3A′, and one 1A′) and the spin-orbit coupling matrix for these states is reported for the title reaction. The results show that the important discrepancy between theoretically calculated and experimentally measured intramolecular isotope effects can at least in part be attributed to significant nonadiabatic effects.

Original languageEnglish (US)
Pages (from-to)8286-8290
Number of pages5
JournalJournal of Physical Chemistry A
Volume111
Issue number34
DOIs
StatePublished - Aug 30 2007

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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