Energy dependence of state-to-state reaction probabilities for H2 + OH → H + H2O in six dimensions

Jiquiong Dai, Wei Zhu, John Zhang

Research output: Contribution to journalArticle

Abstract

We report benchmark time-dependent quantum calculation of state-to-state reaction possibilities for the title reaction in full dimensions (6D) using the widely used Schatz-Elgersma potential energy surface (PES). The time-dependent wave function is propagated using the diatom-diatom Jacobi coordinates and the energy-specific state-to-state reaction probabilities are obtained by using the correlation function method. All results reported here are for reaction resulting from the ground state of H2 + OH to various product states H + H2O for total angular momentum J = 0. The present calculation shows that although the total reaction probability is a smooth function of energy, the final state-specific reaction probabilities show oscillatory structures as a function of collision energy for the title reaction.

Original languageEnglish (US)
Pages (from-to)13901-13903
Number of pages3
JournalJournal of Physical Chemistry
Volume100
Issue number33
DOIs
StatePublished - Jan 1 1996

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Potential energy surfaces
Angular momentum
Wave functions
Ground state
algae
energy
angular momentum
potential energy
wave functions
collisions
ground state
products

ASJC Scopus subject areas

  • Engineering(all)
  • Physical and Theoretical Chemistry

Cite this

Energy dependence of state-to-state reaction probabilities for H2 + OH → H + H2O in six dimensions. / Dai, Jiquiong; Zhu, Wei; Zhang, John.

In: Journal of Physical Chemistry, Vol. 100, No. 33, 01.01.1996, p. 13901-13903.

Research output: Contribution to journalArticle

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