High-energy state-to-state quantum dynamics for D+H2 (v=j=1) → HD (v′=1, j′) + H

Steven L. Mielke; Ronald S. Friedman; Donald G. Truhlar; David W. Schwenke

doi:10.1016/0009-2614(92)90037-N

High-energy state-to-state quantum dynamics for D+H₂ (v=j=1) → HD (v′=1, j′) + H

Steven L. Mielke, Ronald S. Friedman, Donald G. Truhlar, David W. Schwenke

Chemistry (Twin Cities)

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

43 Scopus citations

Abstract

The state-to-state cross sections for D+H₂(v=j=1) → HD(v′→ 1, j′=0-13)+H at total energy 1.8164 eV have been calculated by accurate quantum dynamics, using larger basis sets and more stringent convergence criteria than in previous work. The cross sections differ from previous calculations by up to 10%, but they still differ from recent experiments by Kliner, Adelman and Zare by significantly more than the experimental error bars.

Original language	English (US)
Pages (from-to)	359-367
Number of pages	9
Journal	Chemical Physics Letters
Volume	188
Issue number	3-4
DOIs	https://doi.org/10.1016/0009-2614(92)90037-N
State	Published - Jan 10 1992

Bibliographical note

Funding Information:
We thank the authors of ref. [3] for preprints of their work and Dahv Kliner for helpful discussions of the manuscript and the experimental error bars. This work was supported in part by the National Science Foundation and the Cray Research University Grant Program.

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10.1016/0009-2614(92)90037-N

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title = "High-energy state-to-state quantum dynamics for D+H2 (v=j=1) → HD (v′=1, j′) + H",

abstract = "The state-to-state cross sections for D+H2(v=j=1) → HD(v′→ 1, j′=0-13)+H at total energy 1.8164 eV have been calculated by accurate quantum dynamics, using larger basis sets and more stringent convergence criteria than in previous work. The cross sections differ from previous calculations by up to 10%, but they still differ from recent experiments by Kliner, Adelman and Zare by significantly more than the experimental error bars.",

author = "Mielke, {Steven L.} and Friedman, {Ronald S.} and Truhlar, {Donald G.} and Schwenke, {David W.}",

note = "Funding Information: We thank the authors of ref. [3] for preprints of their work and Dahv Kliner for helpful discussions of the manuscript and the experimental error bars. This work was supported in part by the National Science Foundation and the Cray Research University Grant Program.",

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AU - Mielke, Steven L.

AU - Friedman, Ronald S.

AU - Truhlar, Donald G.

AU - Schwenke, David W.

N1 - Funding Information: We thank the authors of ref. [3] for preprints of their work and Dahv Kliner for helpful discussions of the manuscript and the experimental error bars. This work was supported in part by the National Science Foundation and the Cray Research University Grant Program.

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