Accurate quantum calculation for the benchmark reaction H2 + OH → H2O + H in five-dimensional space: Reaction probabilities for J=0

Dong H. Zhang, John Zhang

Research output: Contribution to journalArticle

Abstract

A time-dependent wave packet method has been employed to compute initial state-specific total reaction probabilities for the benchmark reaction H 2 + OH → H2O + H on the modified Schatz-Elgersman potential energy surface which is derived from ab initio data. In our quantum treatment, the OH bond length is fixed but the remaining five degrees of freedom are treated exactly in the wave packet calculation. Initial state-specific total reaction probabilities for the title reaction are presented for total angular momentum J=0 and the effects of reagents rotation and H2 vibration on reaction are examined.

Original languageEnglish (US)
Pages (from-to)5615-5618
Number of pages4
JournalThe Journal of chemical physics
Volume99
Issue number7
StatePublished - 1993

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Wave packets
Potential energy surfaces
Angular momentum
Degrees of freedom (mechanics)
Bond length
wave packets
reagents
angular momentum
degrees of freedom
potential energy
vibration

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

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