Comparison of quantum and mixed quantum-classical semirigid vibrating rotor target studies for isotopic reactions H(D,T) + CH4→HH(D,T) + CH3

Qian Cui, Xiao He, Ming Liang Wang, J. Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

A mixed quantum-classical treatment in the semirigid vibrating rotor target (SVRT) model in which the radial translational motion of the collision system was treated by classical mechanics while preserving a quantum treatment for the rest of the coordinates was introduced. This mixed quantum-classical SVRT (QC-SVRT) model eliminates the radial coordinate from the quantum treatment of the SVRT model and thus substantially reduces the total number of basis functions required in a quantum treatment for the rest of the coordinates in the SVRT model. As a result, a quantum dynamics study using the SVRT model can be extended to studying reaction systems with heavy translational mass on current workstations with standard memory.

Original languageEnglish (US)
Pages (from-to)9455-9460
Number of pages6
JournalJournal of Chemical Physics
Volume119
Issue number18
DOIs
StatePublished - Nov 8 2003

ASJC Scopus subject areas

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

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