Application of reactant-product decoupling method for state-to-state calculation of D + H2 reaction for J = 0 and 1

Jiqiong Dai, John Zhang

Research output: Contribution to journalArticle

Abstract

The reactant-product decoupling (RPD) method (T. Peng and J. Z. H. Zhang, J. Chem. Phys., 1996, 105, 6072) provides a general and efficient approach to state-to-state quantum reactive scattering calculation for polyatomic reactions. The efficiency of the RPD method for reactive scattering is significantly enhanced by using a collocation-quadrature scheme to facilitate the coordinate transformation of the source term. This paper reports an application of the RPD method to the three-dimensional D + H2 reaction for total angular momentum J = 0 and 1. The state-to-state reaction probabilities from the present calculation are in excellent agreement with a previous time-independent variational calculation. The present result provides strong support for future application of the RPD method to more complex reaction systems.

Original languageEnglish (US)
Pages (from-to)699-702
Number of pages4
JournalJournal of the Chemical Society - Faraday Transactions
Volume93
Issue number5
StatePublished - Mar 7 1997

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decoupling
products
Scattering
Angular momentum
collocation
coordinate transformations
scattering
quadratures
angular momentum

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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abstract = "The reactant-product decoupling (RPD) method (T. Peng and J. Z. H. Zhang, J. Chem. Phys., 1996, 105, 6072) provides a general and efficient approach to state-to-state quantum reactive scattering calculation for polyatomic reactions. The efficiency of the RPD method for reactive scattering is significantly enhanced by using a collocation-quadrature scheme to facilitate the coordinate transformation of the source term. This paper reports an application of the RPD method to the three-dimensional D + H2 reaction for total angular momentum J = 0 and 1. The state-to-state reaction probabilities from the present calculation are in excellent agreement with a previous time-independent variational calculation. The present result provides strong support for future application of the RPD method to more complex reaction systems.",
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