Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions
- Department of Chemistry, New York University, New York, New York 10003 (United States)
- Departments of Chemistry and Physics, University of Houston, Houston, Texas 77004 (United States)
In this paper, we present the RPD (reactant-product decoupling) approach to the calculation of final-state distribution in photodissociation of H{sub 2}O in three-dimensional space. Although the RPD approach was recently developed for bimolecular state-to-state reactive scattering calculations, its application to photodissociation dynamics is very attractive. Specifically in photodissociation, the interaction (reactant) component wavefunction {psi}{sub r} (which in the present case of photodissociation is replaced by the interaction component {psi}{sub int}) is nonzero only in the strong interaction region, which greatly simplifies the numerical calculation for {psi}{sub int} in comparison to that for {psi}{sub r} in a full bimolecular reactive scattering calculation. In the following report, the time-dependent implementation of the RPD approach to the photodissociation of H{sub 2}O in three dimensions is given and the calculated rovibrational state distributions of the OH fragment are presented. {copyright} {ital 1997 American Institute of Physics.}
- DOE Contract Number:
- FG02-94ER14453
- OSTI ID:
- 531749
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 3 Vol. 107; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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