Yao Li, Han Keli, Song Heshan, Zhang J. Z. H.. The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction:Application to F+CH2D2 →CH2D/CHD2+DF/HF[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 339-345. doi: 10.1088/1674-0068/17/3/339-345
Citation: Yao Li, Han Keli, Song Heshan, Zhang J. Z. H.. The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction:Application to F+CH2D2 →CH2D/CHD2+DF/HF[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 339-345. doi: 10.1088/1674-0068/17/3/339-345

The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction:Application to F+CH2D2 →CH2D/CHD2+DF/HF

doi: 10.1088/1674-0068/17/3/339-345
Funds:  Project supported by the National Natural Science Foundation of China(20028304)and NKBRSF(1999075302).
  • Received Date: 2004-03-08
  • The semirigid vibrating rotor target(SVRT)model is applied for the reaction F+CH2D2→CH2D/CHD2+DF/HF. The time-dependent wave packet approach is also used in the calculation. Reaction probabilities,crosssections,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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction:Application to F+CH2D2 →CH2D/CHD2+DF/HF

doi: 10.1088/1674-0068/17/3/339-345
Funds:  Project supported by the National Natural Science Foundation of China(20028304)and NKBRSF(1999075302).

Abstract: The semirigid vibrating rotor target(SVRT)model is applied for the reaction F+CH2D2→CH2D/CHD2+DF/HF. The time-dependent wave packet approach is also used in the calculation. Reaction probabilities,crosssections,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.

Yao Li, Han Keli, Song Heshan, Zhang J. Z. H.. The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction:Application to F+CH2D2 →CH2D/CHD2+DF/HF[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 339-345. doi: 10.1088/1674-0068/17/3/339-345
Citation: Yao Li, Han Keli, Song Heshan, Zhang J. Z. H.. The Semirigid Vibrating Rotor Target Model for Atom-polyatom Reaction:Application to F+CH2D2 →CH2D/CHD2+DF/HF[J]. Chinese Journal of Chemical Physics , 2004, 17(3): 339-345. doi: 10.1088/1674-0068/17/3/339-345

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