MRCI potential curves and analytical potential energy functions of the low-lying excited states (1∏，3∏) of ZnHg

Abstract

The multireference configuration interaction (MRCI) electronic energy calculations with effective core potentials have been carried out for two low-lying excited states (1∏,3∏) of ZnHg dimer. Potential energy curves (PECs) are generated. The PECs are fitted to analytical potential energy functions (APEFs) using the Murrel-Sorbie potential function. The computational equilibrium interatomic distances and dissociation energies are compared with the theoretical values available in the literature. Some important spectroscopic parameters are calculated. Based on the PECs, the vibrational levels of the two states are predicted by solving Schrdinger equation of nuclear motion.