Analytical Potential Energy Functions for the Electronic States X 1Σ+, A 1Σ+ and B 1Π of LiH Molecule

The energies, equilibrium geometries and harmonic frequencies of the three electronic states (the ground state X 1Σ+, the first excitation state A 1Σ+ and the second excitation degenerate state B 1Π) of LiH molecule have been calculated by using the GSUM (Group Sum of Operators) method of SAC/ SAC-CI with the basis sets D95(d), 6-311G**, and cc-PVTZ. Comparing with the above-mentioned three basis sets, the conclusion is gained that the basis set D95(d) is the most suitable for the energy calculation of LiH molecule. The whole potential curves for these three electronic states are further scanned, using SAC/D95(d) method for the ground state and SAC-CI/D95(d) methods for the excited states. Murrell-Sorbie function were fitted using a least square and then the spectroscopy constants are calculated, which are in good agreement with the experimental data.