Reactant-product decoupling approach to half-scattering problems: Photodissociation of H2O in three dimensions

Dunyou Wang, Wei Zhu, John Z.H. Zhang, Donald J. Kouri

Research output: Contribution to journalArticle

Abstract

In this paper, we present the RPD (reactant-product decoupling) approach to the calculation of final-state distribution in photodissociation of H2O 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 ψr (which in the present case of photodissociation is replaced by the interaction component ψint) is nonzero only in the strong interaction region, which greatly simplifies the numerical calculation for ψint in comparison to that for ψr in a full bimolecular reactive scattering calculation. In the following report, the time-dependent implementation of the RPD approach to the photodissociation of H2O in three dimensions is given and the calculated rovibrational state distributions of the OH fragment are presented.

Original languageEnglish (US)
Pages (from-to)751-756
Number of pages6
JournalJournal of Chemical Physics
Volume107
Issue number3
DOIs
StatePublished - Jul 15 1997

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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