State-to-state time-dependent quantum calculation for reaction H2+OH→H+H2O in six dimensions
- 15 September 1996
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 105 (11), 4881-4884
- https://doi.org/10.1063/1.472324
Abstract
We report benchmark quantum mechanical results of state‐to‐state reaction probabilities for the title reaction in full dimensions (6D) using the widely used Schatz–Elgersma potential energy surface. The time‐dependent wave packet is propagated using the diatom–diatom Jacobi coordinates and the energy‐specific state‐to‐state reaction probabilities are obtained by asymptotic flux calculation. All results reported here are for the reaction resulting from the ground state of H2+OH to various product states of H+H2O for total angular momentum.Keywords
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