Calculation of adiabatic potentials of Li2 +

Abstract

We report adiabatic potential energy curves of the Li2 + molecule. Our curves are tabulated according to internuclear distance from 2 a0 to 100 a0. We compare our theoretical results with the ones calculated by other authors and potential energy curves derived from experiments. For the ground state and 17 excited states we calculate spectroscopic parameters and compare them with parameters obtained by other authors. For the first time we present three new minima for 32Σu +, 42Σu + and 22Πg excited states. In our approach we use the configuration interaction method where only the valence electrons of Li atoms are treated explicitly. The core electrons are represented by pseudopotential. All calculations are performed by means of MOLPRO program package.