Spin-orbit coupling in low-lying electronic states of mercury hydride

Ab initio calculations on the low-lying electronic states of mercury hydride (HgH) have been performed with the internally contracted multireference configuration interaction method. The potential energy curves (PECs) of the 10 A-S states as well as the 17 Omega states generated from the A-S states after considering the spin-orbit effect have been investigated. The spectroscopic constants of the bound states have been calculated. Based on the computed PECs, the A-S compositions of some low-lying states, as well as the transition dipole moments, the Franck-Condon factors and the radiative lifetimes for several vibronic transitions have been acquired. Our computed results should be valuable for further experimental research on the molecular electronic structure and properties of HgH molecules. (C) 2019 Elsevier Ltd. All rights reserved.