Reaction dynamics of O(1D) + HD. II. Effects of excited surfaces

Yen Tsung Hsu, Kopin Liu, Lisa A. Pederson, George C Schatz

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Abstract

To explore the effects of excited surfaces on the title reaction, an in-depth crossed-beam investigation was carried out at two collision energies, 3.7 and 4.6 kcal/mol. In combination with the results obtained at the lower energy, 2.05 kcal/mol (the preceding paper), the extent of abstraction contribution to total reactivity was deduced from the doubly differential cross-section measurements and its dominant dynamical features were revealed for the first time. The former was found to be in reasonable agreement with our previous estimate based on the excitation function data. We also present quasiclassical trajectory results based on accurate potential energy surfaces for the 1 1A′ and 1 1A″ surfaces. The trajectory results give approximately the same breakdown into insertion and abstraction components as in the experiments, and some aspects of the product distributions, such as the angular distributions, are in rough agreement. However, other aspects of the product distributions, such as the abstraction component of the product translational distributions, are in serious disagreement. Possible deficiencies in the potential surfaces and dynamics that could be responsible for these results are considered.

Original languageEnglish
Pages (from-to)7931-7944
Number of pages14
JournalJournal of Chemical Physics
Volume111
Issue number17
Publication statusPublished - Nov 1 1999

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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