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 |
| State | Published - 1993 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Accurate quantum calculation for the benchmark reaction H2 + OH → H2O + H in five-dimensional space : Reaction probabilities for J=0. / Zhang, Dong H.; Zhang, John.
In: The Journal of chemical physics, Vol. 99, No. 7, 1993, p. 5615-5618.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Accurate quantum calculation for the benchmark reaction H2 + OH → H2O + H in five-dimensional space
T2 - Reaction probabilities for J=0
AU - Zhang, Dong H.
AU - Zhang, John
PY - 1993
Y1 - 1993
N2 - 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.
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.
UR - http://www.scopus.com/inward/record.url?scp=0001093348&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0001093348&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0001093348
VL - 99
SP - 5615
EP - 5618
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 7
ER -