Theoretical study of LuH molecule: Potential energy curves, spectroscopic constants and spin-orbit couplings

摘要

SA-CASSCF and ic-MRCI methods have been performed to calculate 26 low-lying ((2s+1))Lambda((+/-)) electronic states located below 40,250 cm(-1) for (LuH)-Lu-175-H-1 molecule. The potential energy curves (PECs) for these states are displayed in the range of 1.00-3.50A. The spectroscopic constants such as R-e, T-e, omega(e), and omega(e)chi(e) are reported for the first time. Moreover, the permanent and transition electric dipole moments are plotted versus internuclear distance (R). Subsequently, for the first 13 ((2s+1))Lambda((+/-)) states located below 30,000 cm(-1), the spin-orbit couplings (SOC) of Omega((+/-)) states are calculated with their spectroscopic constants. (C) 2018 Published by Elsevier B.V.