Nonadiabatic effects in the H+ D2 reaction

Rui Feng Lu, Tian Shu Chu, Yan Zhang, Ke Li Han, António J.C. Varandas, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

The state-to-state dynamics of the H+ D2 reaction is studied by the reactant-product decoupling method using the double many-body expansion potential energy surface. Two approaches are compared: one uses only the lowest adiabatic sheet while the other employs both coupled diabatic sheets. Rotational distributions for the reaction H+ D2 (=0,j=0) →HD (′ =3, j′) +D are obtained at eight different collision energies between 1.49 and 1.85 eV; no significant difference are found between the two approaches. Initial state-selected total reaction probabilities and integral cross sections are also given for energies ranging from 0.25 up to 2.0 eV with extremely small differences being observed between the two sets of results, thus showing that the nonadiabatic effects in the title reaction are negligible at least for small energies below 2.0 eV.

Original languageEnglish (US)
Article number133108
JournalJournal of Chemical Physics
Volume125
Issue number13
DOIs
StatePublished - 2006

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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    Lu, R. F., Chu, T. S., Zhang, Y., Han, K. L., Varandas, A. J. C., & Zhang, J. Z. H. (2006). Nonadiabatic effects in the H+ D2 reaction. Journal of Chemical Physics, 125(13), [133108]. https://doi.org/10.1063/1.2202826