The semirigid vibrating rotor target model for atom-polyatom reaction: Application to F + CH 2 D 2 → CH 2 D/CHD 2 + DF/HF

Li Yao, Keli Han, Heshan Song, John Zhang

Research output: Contribution to journalArticle

Abstract

The semirigid vibrating rotor target (SVRT) model is applied for the reaction F + CH 2D 2→CH 2D/CHD 2 + DF/HF. The time-dependent wave packet approach is also used in the calculation. Reaction probabilities, cross-sections, and rate constants are calculated for the title reaction from the ground state of the reagent on the modified J1 (MJ1) potential energy surface (PES) for both channels. Numerical calculation shows the oscillatory structures in the energy dependence of the calculated reaction probability. Those structures are generally associated with broad dynamical resonances. They are smooth in the energy dependence of integral cross-sections due to summation over partial waves. The calculated rate constants are in good agreement with the experimental measurement.

Original languageEnglish (US)
Pages (from-to)339-345
Number of pages7
JournalChinese Journal of Chemical Physics
Volume17
Issue number3
StatePublished - Jun 2004

Fingerprint

deuterium fluorides
rotors
Rate constants
Rotors
methylidyne
Wave packets
Atoms
Potential energy surfaces
Ground state
atoms
cross sections
wave packets
reagents
potential energy
ground state
energy

Keywords

  • Cross-section
  • MJ1 PES
  • Rate constant
  • SVRT model
  • TDWP method

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

The semirigid vibrating rotor target model for atom-polyatom reaction : Application to F + CH 2 D 2 → CH 2 D/CHD 2 + DF/HF. / Yao, Li; Han, Keli; Song, Heshan; Zhang, John.

In: Chinese Journal of Chemical Physics, Vol. 17, No. 3, 06.2004, p. 339-345.

Research output: Contribution to journalArticle

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