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Science in China Series B: Chemistry

, Volume 41, Issue 1, pp 97–102 | Cite as

Anab initio MO study on the direct and migratory reaction mechanism for the formation of HF in H + CIF system

  • Chen Lan 
  • Pan Yinming 
  • Cai Zunsheng 
  • Zhao Xuezhuang 
Article

Abstract

Anab initio MO method has been used to calculate the potential energy surface for the formation of HF when H reacts with C1F. The various transition states possibly related to forming HF were optimized. An IRC calculation starting from the collinear F-centered transition state was performed and energies of a series of points with bending configurations were also calculated to determine the direct reaction path leading to HF product. Another IRC calculation starting from the H-centered transition state was run to determine the migratory path to forming HF. By doing so, the Polanyi’s assumption that it would involve the direct and a migratory mechanisms for the formation of HF when H reacts with CIF has been verified theoretically.

Keywords

chlorine fluoride ab initio calculation potential energy surface 

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Copyright information

© Science in China Press 1998

Authors and Affiliations

  • Chen Lan 
    • 1
  • Pan Yinming 
    • 1
  • Cai Zunsheng 
    • 1
  • Zhao Xuezhuang 
    • 1
  1. 1.Department of ChemistryNankai UniversityTianjinChina

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