Quantum Chemistry Study on the Geometries and Isomerizations for HAlLiX（X=F,Cl） Fragment

Structures of the fragments HAlLiF and HAlLiCl have been investigated by ab initio method at RHF/6-31G^* level,generating four equilibrium geometries for each fragment and three transition states regarding isomerization reactions between the four geometries.The kinetic analysis indicates that both HAlLiF and HAlLiCl exist and take part in chemical reactions in the two basic geometries.The characteristics and stability of the involved equilibrium geometries are analyzed.The Mulliken populations of the involved geometries and the frontier molecular orbitals of the two basic geometries were given.Moreover,the chemical activities of the basic geometries,and effects of the halogen atoms （F,Cl） on the geometry stability and the chemical activities of the basic geometries have also been discussed.