Quantum-mechanical dynamics and quasiclassical trajectories for comparison to stimulated Raman pumping measurements of the high-energy state-to-state reaction dynamics of D+H2(ν=j=1)→HD(ν′=1,j′)+H

Normand C. Blais, Meishan Zhao, Donald G. Truhlar, David W. Schwenke, Donald J. Kouri

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Abstract

The state-to-state cross sections for D + H2 (ν = 1, j = 1) → HD (ν′ = 1, j′ = 0-13) + H are calculated at the (very high) total energy 1.8 eV both by quasiclassical trajectories and by a well-converged quantum dynamical variational calculation on the most accurate available potential energy surface. Results are compared to the recent experiment of Kliner and Zare.

Original languageEnglish (US)
Pages (from-to)11-19
Number of pages9
JournalChemical Physics Letters
Volume166
Issue number1
DOIs
StatePublished - Feb 9 1990

Bibliographical note

Funding Information:
We are grateful to Professor Richard Zare and Dahv Kliner for prepublication copies of their work and for commentso n an earlier version of this manuscript. This work was supportedi n part by the National Science Foundation, the Minnesota Super-computerI nstitute, and the R.A. Welch Foundation.

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