中国物理B ›› 1999, Vol. 8 ›› Issue (6): 434-436.doi: 10.1088/1004-423X/8/6/006

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

ACCURATE QUANTUM CHEMICAL CALCULATION OF CROSS SECTIONS FOR THE SYSTEM D+H2→DH+H

任廷琦   

  1. Department of Physics, Yantai Teachers University, Yantai 264025, China
  • 收稿日期:1998-09-29 修回日期:1998-11-27 出版日期:1999-06-20 发布日期:1999-06-20

ACCURATE QUANTUM CHEMICAL CALCULATION OF CROSS SECTIONS FOR THE SYSTEM D+H2→DH+H

Ren Ting-qi (任廷琦)   

  1. Department of Physics, Yantai Teachers University, Yantai 264025, China
  • Received:1998-09-29 Revised:1998-11-27 Online:1999-06-20 Published:1999-06-20

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摘要： Accurate reactive scattering calculations of reactive probabilities and integral cross sections for the system D+H2→DH+H were carried out by using the quantum mechanical time-dependent wave packet methods. In order to simplify the calculation, we introduced the centrifugal sudden approximation to reduce the effective degrees of freedom, and show results of new calcul ations. In particular, the present calculations were extended to all angular momentum and obtained reaction cross sections for a range of energies. The results were also compared with those of other theoretical calculations and the differences were discussed.

Abstract: Accurate reactive scattering calculations of reactive probabilities and integral cross sections for the system D+H2→DH+H were carried out by using the quantum mechanical time-dependent wave packet methods. In order to simplify the calculation, we introduced the centrifugal sudden approximation to reduce the effective degrees of freedom, and show results of new calcul ations. In particular, the present calculations were extended to all angular momentum and obtained reaction cross sections for a range of energies. The results were also compared with those of other theoretical calculations and the differences were discussed.

中图分类号:  (Atom and radical reactions; chain reactions; molecule-molecule reactions)

  • 82.30.Cf
82.20.Ej (Quantum theory of reaction cross section)