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

Tian Shu Chu; Ke Li Han; George C. Schatz

doi:10.1021/jp075173q

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

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

73 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 language	English (US)
Pages (from-to)	8286-8290
Number of pages	5
Journal	Journal of Physical Chemistry A
Volume	111
Issue number	34
DOIs	https://doi.org/10.1021/jp075173q
State	Published - Aug 30 2007

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp075173q

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title = "Significant nonadiabatic effects in the S(1D) + HD reaction",

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.",

author = "Chu, {Tian Shu} and Han, {Ke Li} and Schatz, {George C.}",

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AU - Schatz, George C.

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N2 - 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.

AB - 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.

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

Abstract

ASJC Scopus subject areas

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