skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions

Abstract

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.}

Authors:
; ;  [1];  [2]
  1. Department of Chemistry, New York University, New York, New York 10003 (United States)
  2. Departments of Chemistry and Physics, University of Houston, Houston, Texas 77004 (United States)
Publication Date:
OSTI Identifier:
531749
DOE Contract Number:  
FG02-94ER14453
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 107; Journal Issue: 3; Other Information: PBD: Jul 1997
Country of Publication:
United States
Language:
English
Subject:
40 CHEMISTRY; WATER; PHOTOLYSIS; HYDROXYL RADICALS; ROTATIONAL STATES; VIBRATIONAL STATES; THREE-DIMENSIONAL CALCULATIONS

Citation Formats

Wang, D., Zhu, W., Zhang, J.Z., and Kouri, D.J. Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions. United States: N. p., 1997. Web. doi:10.1063/1.474373.
Wang, D., Zhu, W., Zhang, J.Z., & Kouri, D.J. Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions. United States. doi:10.1063/1.474373.
Wang, D., Zhu, W., Zhang, J.Z., and Kouri, D.J. Tue . "Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions". United States. doi:10.1063/1.474373.
@article{osti_531749,
title = {Reactant-product decoupling approach to half-scattering problems: Photodissociation of H{sub 2}O in three dimensions},
author = {Wang, D. and Zhu, W. and Zhang, J.Z. and Kouri, D.J.},
abstractNote = {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.}},
doi = {10.1063/1.474373},
journal = {Journal of Chemical Physics},
number = 3,
volume = 107,
place = {United States},
year = {1997},
month = {7}
}