Investigations on adiabatic potential energy curve of Li2()

The SAC-CI method is used to investigate the spectroscopic properties of ⁷Li₂(). The adiabatic potential energy curves are calculated and fitted to the analytic Murrell–Sorbie function. The spectroscopic parameters reproduced by the potential attained at cc-PVTZ are found to be very close to the experiments. With the potential obtained at the SAC-CI/cc-PVTZ level of theory, a total of 62 vibrational states is found when J = 0. For each vibrational state, the vibrational level, classical turning points, inertial rotation and centrifugal distortion constants are calculated. Good agreement is obtained when they are compared with the available RKR data.