MRCI potential energy curves and spectroscopic constants of the ground and low-lying excited states of HgCd

Abstract

The multireference configuration interaction (MRCI) electronic energy calculations with different basis sets have been performed on the ground state (X 1Σ) and three low-lying excited states ( 3Σ, 1Π and 3Π) of HgCd dimer. The obtained potential energy curves (PECs) are fit to analytical potential energy functions (APEFs) using the Murrell–Sorbie potential function. Spectroscopic constants are calculated using the APEFs. Based on the PECs, the vibrational levels of each state are predicted. Our equilibrium positions of the X 1Σ state and 3Π state are in excellent agreement with the experimental reports.