International Journal Of Chemistry, Mathematics And Physics(IJCMP)

Potential energy curves, inter-nuclear equilibrium separations and harmonic frequencies of the low-lying electronic states of 〖Be〗^+ He correlating to the six lowest dissociative channels have been calculated using the cc-pV5Z basis sets and the complete active space self-consistent field (CASSCF) followed by the multi-reference interaction (MRCI) wave function including Davidson correction. Potential curves obtained are all fitted to analytical potential energy functions (APEFs) using the Murrell-Sorbie potential function. The spectroscopic parameters, such as D_e, ω_e x_e , α_e , B_e are determined using the obtained APEFs, and compared with theoretical data available. The vibrational level G(v), inertial rotation constant B_v are predicted for each vibrational states of this electronic states by solving the ro-vibrational Schrödinger equation of nuclear motion using Numerov’s method.