中国物理B ›› 2004, Vol. 13 ›› Issue (7): 1013-1017.doi: 10.1088/1009-1963/13/7/008

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Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD

王明良1, 张增辉1, 刘新国2, 张庆刚2, 张怿慈2   

  1. (1)Department of Chemistry, New York University, New York, 10003, USA; (2)Department of Physics, Shandong Normal University, Jinan 250014, China
  • 收稿日期:2003-10-16 修回日期:2004-03-18 出版日期:2004-07-05 发布日期:2005-07-05
  • 基金资助:
    Project supported by the National Natural Science Foundation of China(Grant Nos 19874040 and 10174046).

Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD

Liu Xin-Guo (刘新国)a, Zhang Qing-Gang (张庆刚)a, Zhang Yi-Ci (张怿慈)a, Wang Ming-Liang (王明良)b, John Zhang Zeng-Hui (张增辉)b    

  1. a Department of Physics, Shandong Normal University, Jinan 250014, China; b Department of Chemistry, New York University, New York, 10003, USA
  • Received:2003-10-16 Revised:2004-03-18 Online:2004-07-05 Published:2005-07-05
  • Supported by:
    Project supported by the National Natural Science Foundation of China(Grant Nos 19874040 and 10174046).

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摘要： The semirigid vibrating rotor target (SVRT) model has been applied to the study of the reaction of D+CH_4→CH_3+HD using a time-dependent wave packet method. The energy dependence of the calculated reaction probability shows oscillatory structures similar to those observed in the abstraction reaction of H+H_2, H+CH_4 etc. We have also studied the influence of rotational and vibrational excitation of the reacting molecule (CH_4) on reaction probability. The excitation of the H－CH_3 stretching vibration gives significant enhancement of reaction probability, which rises significantly with the enhancement of rotational quantum number j. Finally, we have compared the cross section and the rate constant of the D+CH_4 system with that of the H+CH_4 system.

关键词: SVRT model, reaction probability, time-dependent wave packet

Abstract: The semirigid vibrating rotor target (SVRT) model has been applied to the study of the reaction of D+CH$_4$→CH$_3$+HD using a time-dependent wave packet method. The energy dependence of the calculated reaction probability shows oscillatory structures similar to those observed in the abstraction reaction of H+H$_2$, H+CH$_4$ etc. We have also studied the influence of rotational and vibrational excitation of the reacting molecule (CH$_4$) on reaction probability. The excitation of the H－CH$_3$ stretching vibration gives significant enhancement of reaction probability, which rises significantly with the enhancement of rotational quantum number j. Finally, we have compared the cross section and the rate constant of the D+CH$_4$ system with that of the H+CH$_4$ system.

Key words: SVRT model, reaction probability, time-dependent wave packet

中图分类号:  (Quantum theory of reaction cross section)

  • 82.20.Ej
82.20.Pm (Rate constants, reaction cross sections, and activation energies) 82.30.Cf (Atom and radical reactions; chain reactions; molecule-molecule reactions) 82.20.Wt (Computational modeling; simulation)