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Chinese Physics, 2004, Vol. 13(7): 1013-1017    DOI: 10.1088/1009-1963/13/7/008
ATOMIC AND MOLECULAR PHYSICS Prev   Next  

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 
a Department of Physics, Shandong Normal University, Jinan 250014, China; b Department of Chemistry, New York University, New York, 10003, USA
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.
Keywords:  SVRT model      reaction probability      time-dependent wave packet  
Received:  16 October 2003      Revised:  18 March 2004      Accepted manuscript online: 
PACS:  82.20.Ej (Quantum theory of reaction cross section)  
  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)  
Fund: Project supported by the National Natural Science Foundation of China(Grant Nos 19874040 and 10174046).

Cite this article: 

Liu Xin-Guo (刘新国), Zhang Qing-Gang (张庆刚), Zhang Yi-Ci (张怿慈), Wang Ming-Liang (王明良), John Zhang Zeng-Hui (张增辉) Time-dependent quantum dynamics study for reaction of D+CH4→CH3+HD 2004 Chinese Physics 13 1013

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