Global accurate diabatic potential surfaces for the reaction H + Li2.

Abstract

The adiabatic potential energies for the lowest three states of a Li2H system are calculated with a high level ab initio method (MCSCF/MRCI) with a large basis set (aV5Z). The accurate three dimensional B-spline fitting method is used to map the global adiabatic potential energy surfaces, using the existing adiabatic potential energies, for the lowest two adiabatic states of the title reaction system. The different vibrational states and corresponding energies are studied for the diatomic molecule of reactant and products. In order to clearly understand the nonadiabatic process, the avoided crossing area and conical intersection are carefully studied. For further study of the nonadiabatic dynamic reaction, the diabatic potential energy surfaces are deduced in the present work.