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Citation:
Jie Ju, Liu Feng-Ling, Wang Ze-Xin. Structures and lsomerizations of lnorganic Unsaturated Fragments H2PBLi[J]. Acta Physico-Chimica Sinica,
;2000, 16(09): 783-786.
doi:
10.3866/PKU.WHXB20000905
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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.
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