类硼烯HBLiCl的构型及异构化反应的量子化学研究

Quantum Chemistry Study on the Geometries and Isomerizations for HBLiCl Fragment *

用ＲＨＦ／６－３１Ｇ＊解析梯度方法研究了类硼烯ＨＢＬｉＣｌ的结构，得到了４个平衡构型和３个异构化反应的过渡态构型，并分析了各构型的结构特点及稳定性，结果表明，构型是ＨＢＬｉＣｌ的最稳定构型，、和构型是ＨＢＬｉＣｌ参加化学反应的基本构型，文中还给出了各构型的Ｍｕｌｉｋｅｎ集居数和基本构型的前线分子轨道，并简单讨论了３种基本构型的化学活性。

The geometries of one electron lacking fragment,HBLiCl,were investigated by ab initio method at RHF/6 31G * level Four types of equilibrium geometries and three transitional state geometries were located Based on the relative energies of the involved geometries,the characteristics and stabilities of all the equilibrium geometries were also analyzed The results indicate that the type of geometry is the most stable,and that geometries and may be the basic ones taking part in the chemical reactions The Mulliken populations and the frontier molecular orbitals were given,and chemical activities for the three basic geometries were also briefly discussed