Quantum Chemistry Study on the Geometries and Isomerizations for HBLiCl Fragment

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