Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (6): 578-582. Previous Articles     Next Articles

Original Articles

氟原子与氢分子共线反应几率的量子散射计算

马万勇;冯大诚;蔡政亭;邓从豪   

  1. 山东轻工业学院化工系;山东大学理论化学研究所.济南(250100)
  • 出版日期:1999-06-15 发布日期:1999-06-15

A quantum scattering study of collinear reaction probabilities for the fluorine atom and hydrogen molecule system

Ma Wanyong;Feng Dacheng;Cai Zhengting;Deng Conghao   

  1. Shandong Univ, Inst Theoret Chem.Jinan(250100)
  • Online:1999-06-15 Published:1999-06-15

A new quantum scattering approach (linear combination of arrangement channels-scattering wavefunction, LCAC-SW) proposed by Deng and his co-workers is used to calculate collinear state-to-state reaction probabilities for the F+H~2(v=0)→HF(v')+H system on the 6SEC potential energy surface. The calculated results reflect the character of potential energy surface accurately (there is a "shallow hollow" along reaction coordinate on 6SEC potential energy surface). They are compared with other theoretical investigations reported in the literature. It is shown that the LCAC-SW approach is the successful one of quantum scattering methods.

Key words: FLUORINE, HYDROGEN, POTENTIAL ENERGY SURFACES, FOUNDATION OF NATIONAL SCIENCE FOUNDATION COMMITTEE

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