【摘要】 用HF/6-31G解析梯度方法研究了无机不饱和类烯H2PBLiF的结构,共得到3个平衡构型和2个异构化反应的过渡态构型.动力学分析表明,其中两种平衡构型是它们存在和参加化学反应的基本构型.分析了各平衡构型的结构特点及稳定性,给出了各构型的Mülliken集居数,并简单讨论了2种基本构型的化学活性.更多还原

【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 Mü lliken populations,and chemical activities for the two basic geometries were also briefly discussed.更多还原