Ab initio configuration interaction study of the ground and low-lying excited states of ZnCd

摘要

The multi-reference configuration interaction (MRCI) electronic energy calculations have been carried out on the ground state (X~1 Σ) as well as three low-lying excited states (~3Σ, ~1Π, ~3Π) of ZnCd dimer. Potential energy curves (PECs) are therefore generated and fitted to the analytical potential energy functions (APEFs) using the Murrel-Sorbie (MS) potential function. Based on the PECs, the vibrational levels of each state are determined by solving Schroedinger equation of nuclear motion, and corresponding spec-troscopic parameters are accurately calculated using the APEFs. The present values of spectroscopic parameters including equilibrium positions and dissociation energies are compared with other theoretical reports available at present.