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

Jiqiong Dai; John Z.H. Zhang

doi:10.1039/a605804c

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

Jiqiong Dai, John Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	699-702
Number of pages	4
Journal	Journal of the Chemical Society - Faraday Transactions
Volume	93
Issue number	5
DOIs	https://doi.org/10.1039/a605804c
State	Published - Mar 7 1997

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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

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

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