Reactant-product decoupling method for state-to-state reactive scattering: A case study for 3D H+H2 exchange reaction (J=0)

Wei Zhu, Tong Peng, John Z.H. Zhang

Research output: Contribution to journalArticlepeer-review

Abstract

In this paper, we present theoretical and computational details of implementing the recently developed reactant-product decoupling (RPD) method (J. Chem. Phys. 105, 6072 (1996)) for state-to-state quantum reactive scattering calculations of the prototypical H + H2 reaction in three dimensions. The main purpose of this paper is to explore important features of the RPD scheme for use as a general and efficient computational approach to study state-to-state quantum dynamics for polyatomic reactions by using 3D H + H2 as an example. Specific computational techniques and numerical details are explicitly provided for efficient application of this method in the time-dependent (TD) implementation. Using the RPD method, the calculated state-to-state reaction probabilities for the 3D H + H2 reaction are in excellent agreement with those from the time-independent variational calculations, and the computational cost of the RPD method is significantly lower than other existing TD methods for state-to-state dynamics calculations.

Original languageEnglish (US)
Pages (from-to)1742-1748
Number of pages7
JournalJournal of Chemical Physics
Volume106
Issue number5
DOIs
StatePublished - Feb 1 1997

ASJC Scopus subject areas

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

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