Model studies of intersystem crossing effects in the O + H2 reaction

Mark R. Hoffmann, George C Schatz

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Abstract

We use quantum scattering and trajectory surface hopping methods to examine the influence of intersystem crossing between the lowest energy triplet and singlet states on the O(3P) + H2 reaction dynamics. Several two-state reaction path models of the potential energy surfaces and spin-orbit coupling are studied. In these models, the triplet state curve shows a barrier along the reaction path and the singlet state a well such that the two states intersect at a location near the barrier top. Eleven choices of the parameters in the Hamiltonian are examined in which the effect of the triplet-singlet crossing location, the singlet well depth, and the size and coordinate dependence of the spin-orbit coupling are varied. The quantum calculations show that if the crossing occurs on the reagent side of the triplet barrier, and the spin-orbit coupling at that point is similar to what exists in the reagent O atom, then the low energy reactivity is dominated by intersystem crossing.

Original languageEnglish
Pages (from-to)329-345
Number of pages17
JournalACS Symposium Series
Volume828
Publication statusPublished - 2002

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ASJC Scopus subject areas

  • Chemistry(all)

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