Trajectory calculations and converged quantum cross sections for D + H2(υ = 1, j = 1, Erel = 1.02 eV) → HD(υ′ = 1, j′) + H on a new potential energy surface

William J. Keogh, Arnold I. Boothroyd, Peter G. Martin, Steven L. Mielke, Donald G. Truhlar, David W. Schwenke

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Abstract

The state-to-state cross sections and partial cross sections for D + H2(υ = j = 1, Erel = 1.02 eV) → HD(υ′ = 1) + H have been calculated by both converged quantum dynamics and quasiclassical trajectories for a new (BKMP), very accurate potential energy surface. Additional new trajectory calculations are also reported for two other potential energy surfaces and a lower collision energy. The results for the BKMP surface are very similar to those obtained earlier for the DMBE surface. In particular the calculated value of the average j′ in the HD υ′ = 1 product level is 8.2-8.4, as compared to an experimental value of 6.9. The calculated ratio of cross sections for producing j′ = 7 and 10 is a factor of 3-4 lower than the experimental ratio.

Original languageEnglish (US)
Pages (from-to)144-152
Number of pages9
JournalChemical Physics Letters
Volume195
Issue number2-3
DOIs
StatePublished - Jul 17 1992

Bibliographical note

Funding Information:
The authors are grateful to Dahv Kliner for a critical reading of the preprint. This work was supported in part by the National Science Foundation and by the Natural Sciences and Engineering Research Council of Canada.

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