Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (09): 783-786.doi: 10.3866/PKU.WHXB20000905

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Structures and lsomerizations of lnorganic Unsaturated Fragments H2PBLi

Jie Ju, Liu Feng-Ling, Wang Ze-Xin   

  1. Department of Chemistry,Shangdong Normal University,Jinan 250014
  • Received:1999-11-19 Revised:2000-01-05 Published:2000-09-15
  • Contact: Liu Feng-Ling

Abstract:

Structures of inorganic unsaturated fragments H2PBLiF have been examined in detail by ab initio method at HF/6- 31G** level, three equilibrium geometries (Geometry 2,1 and 3) of H2PBLiF and two transition states (4 and 5) for isomerization reactions between the three geometries were obtained. The kinetic analysis indicates that the two basic geometries (1 and 3) took part in chemical reaction. The characteristics and stability of the involved geometries were analyzed in terms of the Mülliken populations, and chemical activities for the two basic geometries were also briefly discussed.

Key words: Inorganic unsaturated H2PBLi fragment, Ab initio, Equilibrium geometries, Isomerization reaction, Reaction activity