Nonadiabatic reactant-product decoupling calculation for the F ( 2P 1/2) + H 2 reaction

Yan Zhang, Ting Xian Xie, Ke Li Han, John Z.H. Zhang

Research output: Contribution to journalArticle

Abstract

In this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of F (P 12 2) + H2 (ν=j=0) reaction on the Alexander-Stark-Werner potential energy surface. In this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. The reactant and product components of the wave function are solved independently. For the excited state reaction, the state-to-state reaction probabilities for J=0.5 are calculated. Comparing the state-to-state reaction probabilities, it is found that the vibrational population of the HF product is dominated by vibrational levels ν=2 and 3. The rotation specific reaction probabilities of HF product in j=1 and 2 are larger than those in other rotational levels. As the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of HF product in ν=3 shift to higher collision energy.

Original languageEnglish (US)
Article number134301
JournalJournal of Chemical Physics
Volume124
Issue number13
DOIs
StatePublished - Apr 7 2006

ASJC Scopus subject areas

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

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