Quantum state-to-state reaction probabilities for the H+H{sub 2}O{r_arrow}H{sub 2}+OH reaction in six dimensions

Journal Article · Mon Jul 01 04:00:00 EDT 1996 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.471994· OSTI ID:285854

Zhang, D H; Light, J C ^[1]

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1. 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 employed to calculate the state-to-state reaction probability for the H+H{sub 2}O(0,0,0){r_arrow}H{sub 2}({ital v}{sub 1},{ital j}{sub 1})+OH({ital v}{sub 2},{ital j}{sub 2}) reaction for {ital J}=0 and initial nonrotating H{sub 2}O on the modified Schatz{endash}Elgersman potential energy surface in full six dimensions (6D). Starting from a wave packet for an atom{endash}triatom asymptotic state in atom{endash}triatom Jacobi coordinates, we transfer the wave packet to diatom{endash}diatom Jacobi coordinates after the wave packet moves into the interaction region. Propagation is then carried out in the diatom{endash}diatom Jacobi coordinates until the reaction flux measured in the diatom{endash}diatom asymptotic region is converged. {copyright} {ital 1996 American Institute of Physics.}

• DOE Contract Number: FG02-87ER13679
• OSTI ID: 285854
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 105; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

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