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

Tian Shu Chu, Ke Li Han, George C Schatz

Research output: Contribution to journalArticle

65 Citations (Scopus)

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
Pages (from-to)8286-8290
Number of pages5
JournalJournal of Physical Chemistry A
Volume111
Issue number34
DOIs
Publication statusPublished - Aug 30 2007

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Potential energy surfaces
Isotopes
isotope effect
Orbits
potential energy
orbits
matrices

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Significant nonadiabatic effects in the S(1D) + HD reaction. / Chu, Tian Shu; Han, Ke Li; Schatz, George C.

In: Journal of Physical Chemistry A, Vol. 111, No. 34, 30.08.2007, p. 8286-8290.

Research output: Contribution to journalArticle

Chu, Tian Shu ; Han, Ke Li ; Schatz, George C. / Significant nonadiabatic effects in the S(1D) + HD reaction. In: Journal of Physical Chemistry A. 2007 ; Vol. 111, No. 34. pp. 8286-8290.
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