A six dimensional quantum study for atom{endash}triatom reactions: The H+H{sub 2}O{r_arrow}H{sub 2}+OH reaction
Journal Article
·
· Journal of Chemical Physics
- Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, Illinois 60637 (United States)
A time-dependent wave packet method has been developed to study atom{endash}triatom ABC+D{r_arrow}AB+CD reactions in full six dimensions (6D). The approach employs a body-fixed coupled angular momentum basis for three angular coordinates, and three 1D bases for three radial coordinates. It permits the calculation of diatom AB vibrational state resolved total reaction probability for an initial rovibrational state of the triatom ABC. The approach is applied to study the H+H{sub 2}O{r_arrow}H{sub 2}+OH reaction on the modified Schatz{endash}Elgersman potential energy surface. Initial state-selected total reaction probabilities are presented for initial ground and several vibrationally excited states of H{sub 2}O for total angular momentum {ital J}=0, along with the final OH vibrational state distributions. We also report the cross sections for reaction from the initial ground vibrational and the first bending excited states of H{sub 2}O. Comparisons are made between our results and those from other theoretical calculations and experiments. {copyright} {ital 1996 American Institute of Physics.}
- DOE Contract Number:
- FG02-87ER13679
- OSTI ID:
- 278936
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 104; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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