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

Dong H. Zhang; John Z.H. Zhang

doi:10.1063/1.465954

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

Dong H. Zhang, John Z.H. Zhang

Chemistry

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

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 language	English (US)
Pages (from-to)	5615-5618
Number of pages	4
Journal	The Journal of Chemical Physics
Volume	99
Issue number	7
DOIs	https://doi.org/10.1063/1.465954
State	Published - 1993

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.465954

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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.",

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AB - 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.

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

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