Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5427316 | Journal of Quantitative Spectroscopy and Radiative Transfer | 2017 | 7 Pages |
â¢Quantum Chemistry calculations on the electronic structure of LuBr are presented.â¢The spin-orbit coupling has been included.â¢Potential energy curves and spectroscopic constants are presented for 21 2S+1Î(+/-) molecular states (without the spin-orbit coupling) and for 42 Ω(±) states (with the spin-orbit coupling).
A theoretical investigation of the lowest molecular states of LuBr located below 41,700 cmâ1 in the 2S+1Î(+/â) and Ω(±) representations when including the spin-orbit effects, has been performed through SA-CASSCF and MRCI calculations. Potential energy curves have been determined for 21 2S+1Î(+/â) and 42 Ω(±) molecular states in the range of 1.70 to 3.50 à and the spectroscopic constants (Re, Te, Ïe and ÏeÏe) have been deduced. Transition Dipole Moments have been computed for various allowed ÎÎ=0,±1 on the same range of internuclear distances. In the case of the ground state and the two expected lowest singlet excited states (1)1Î and (2)1Σ+, a good agreement with the experimental results is obtained while new results are reported for the not yet observed 18 2S+1Î(+/â) and 42 Ω(±) states. A comparison with previous studies on the Lutetium mono-halides LuF, LuCl and LuI is presented, leading to trends in transition energies, equilibrium distances and dipole moments.