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; J. Z.H. Zhang

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, J. Z.H. Zhang

Chemistry

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

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 language	English (US)
Pages (from-to)	339-345
Number of pages	7
Journal	Chinese Journal of Chemical Physics
Volume	17
Issue number	3
State	Published - Jun 2004

Keywords

Cross-section
MJ1 PES
Rate constant
SVRT model
TDWP method

ASJC Scopus subject areas

Physical and Theoretical Chemistry

Cite this

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

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.",

keywords = "Cross-section, MJ1 PES, Rate constant, SVRT model, TDWP method",

author = "Li Yao and Keli Han and Heshan Song and Zhang, {J. Z.H.}",

year = "2004",

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language = "English (US)",

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journal = "Chinese Journal of Chemical Physics",

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publisher = "American Institute of Physics",

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T1 - The semirigid vibrating rotor target model for atom-polyatom reaction

T2 - Application to F + CH 2 D 2 → CH 2 D/CHD 2 + DF/HF

AU - Yao, Li

AU - Han, Keli

AU - Song, Heshan

AU - Zhang, J. Z.H.

PY - 2004/6

Y1 - 2004/6

N2 - 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.

AB - 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.

KW - Cross-section

KW - MJ1 PES

KW - Rate constant

KW - SVRT model

KW - TDWP method

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JO - Chinese Journal of Chemical Physics

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

Abstract

Keywords

ASJC Scopus subject areas

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