关键词: 无机不饱和类烯, 不饱和类烯, 动力学, 从头计算法, 构型, 异构化反应, 类硼烯

Structures of inorganic unsaturated fragments H~2NBLiF have been examined in detail by ab initio method at HF/D95^*^* level. Four equilibrium geometries of H~2NBLiF and three transition states for the isomerization between the four geometries are obtained. The kinetic analysis indicates that two of the for equilibrium geometries are the basic ones in which these compounds exist and react. The characteristics and stability of the involved geometries are analyzed in terms of the Mulliken populations. Chemical activities for the two basic geometries are also briefly discussed.

Key words: DYNAMICS, AB INITIO CALCULATION, CONFIGURATION, ISOMERIZATION REACTION