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

doi:10.1016/0009-2614(90)87042-P

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

Chemistry (Twin Cities)

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

51 Scopus citations

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 language	English (US)
Pages (from-to)	11-19
Number of pages	9
Journal	Chemical Physics Letters
Volume	166
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(90)87042-P
State	Published - 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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Blais, N. C., Zhao, M., Truhlar, D. G., Schwenke, D. W., & Kouri, D. J. (1990). 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. Chemical Physics Letters, 166(1), 11-19. https://doi.org/10.1016/0009-2614(90)87042-P

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. / Blais, Normand C.; Zhao, Meishan; Truhlar, Donald G. et al.
In: Chemical Physics Letters, Vol. 166, No. 1, 09.02.1990, p. 11-19.

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

Blais, NC, Zhao, M, Truhlar, DG, Schwenke, DW & Kouri, DJ 1990, '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', Chemical Physics Letters, vol. 166, no. 1, pp. 11-19. https://doi.org/10.1016/0009-2614(90)87042-P

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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.",

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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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