Theoretical Study on the Spectral Properties of Mercuric Fluoride Radical

High-precision multi-reference configuration interaction (MRCI) calculation is carried out to investigate the spectroscopic properties of the ground state and excited states of Mercuric fluoride (HgF). The core-valence (CV) electron correlation effect, Davidson correction (+Q), and the spin-orbit coupling (SOC) effect are considered to increase the precision of the theoretical calculation results. The potential energy curves (PECs), the dipole moments (DMs) and the transition dipole moments (TDMs) are plotted. According to the calculated PECs of the Mercuric fluoride molecule, the radial Schrödinger equation of the atomic nucleus is solved by numerical method, and the spectroscopic parameters of bound states and Franck-Condon factors (FCFs) between low-lying states are obtained. Further, the radiative lifetimes of bound states are calculated and compared with existing results.