Yao Li, Huang Dekang, Zhong Haiyang. Semirigid Vibrating Rotor Target Model for the Reaction F+CD4→CD3+DF[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 903-907. doi: 10.1088/1674-0068/18/6/903-907
Citation: Yao Li, Huang Dekang, Zhong Haiyang. Semirigid Vibrating Rotor Target Model for the Reaction F+CD4→CD3+DF[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 903-907. doi: 10.1088/1674-0068/18/6/903-907

Semirigid Vibrating Rotor Target Model for the Reaction F+CD4→CD3+DF

doi: 10.1088/1674-0068/18/6/903-907
  • Received Date: 2004-12-07
  • In order to study the quantum reaction dynamics of large molecular systems, the timedependent quantum wave packet approach was used to study the F+CD4→CD3+DF reaction systems. The semirigid vibrating rotor model proposed by J.Z.H. Zhang was used on the MJ1 potential energy surface. The barrier height of the MJ1 PES was about 66 meV. In the semirigid vibrating rotor model, the fragment CD3 was fixed to in the geometry, its transition state value, because from the reactant to the transition state the C-D bond in the CD3 group almost remains constant, which can be treated as a spectator bond. The numerical calculation showed that there were oscillatory structures in the energy dependence of the calculated integral cross section. Those structures are generally associated with dynamic resonances. Cross section and rate constant were calculated based on the MJ1 PES of the ground state. These results are comparable to the results of previous calculations and reaction dynamic experiment results. At low temperature and collision energies, the tunneling effect works most remarkably in the reaction process to make the D abstraction easier. At high temperatures and collision energies, the rate constant is higher than the experimental results.
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Semirigid Vibrating Rotor Target Model for the Reaction F+CD4→CD3+DF

doi: 10.1088/1674-0068/18/6/903-907

Abstract: In order to study the quantum reaction dynamics of large molecular systems, the timedependent quantum wave packet approach was used to study the F+CD4→CD3+DF reaction systems. The semirigid vibrating rotor model proposed by J.Z.H. Zhang was used on the MJ1 potential energy surface. The barrier height of the MJ1 PES was about 66 meV. In the semirigid vibrating rotor model, the fragment CD3 was fixed to in the geometry, its transition state value, because from the reactant to the transition state the C-D bond in the CD3 group almost remains constant, which can be treated as a spectator bond. The numerical calculation showed that there were oscillatory structures in the energy dependence of the calculated integral cross section. Those structures are generally associated with dynamic resonances. Cross section and rate constant were calculated based on the MJ1 PES of the ground state. These results are comparable to the results of previous calculations and reaction dynamic experiment results. At low temperature and collision energies, the tunneling effect works most remarkably in the reaction process to make the D abstraction easier. At high temperatures and collision energies, the rate constant is higher than the experimental results.

Yao Li, Huang Dekang, Zhong Haiyang. Semirigid Vibrating Rotor Target Model for the Reaction F+CD4→CD3+DF[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 903-907. doi: 10.1088/1674-0068/18/6/903-907
Citation: Yao Li, Huang Dekang, Zhong Haiyang. Semirigid Vibrating Rotor Target Model for the Reaction F+CD4→CD3+DF[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 903-907. doi: 10.1088/1674-0068/18/6/903-907

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