State-to-state time-dependent quantum calculation for reaction H2+OH→H+H2O in six dimensions

Wei Zhu, Jiqiong Dai, John Z.H. Zhang, Dong H. Zhang

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Abstract

We report benchmark quantum mechanical results of state-to-state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz-Elgersma potential energy surface. The time-dependent wave packet is propagated using the diatom-diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H2+OH to various product states of H+H2O for total angular momentum.

Original languageEnglish (US)
Pages (from-to)4881-4884
Number of pages4
JournalJournal of Chemical Physics
Volume105
Issue number11
DOIs
StatePublished - Jan 1 1996

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ASJC Scopus subject areas

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

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