Theoretical study of the electronic structure with dipole moment calculations of barium monofluoride. (December 2015) - Tohme, Samir N.
Abstract: The potential energy curves have been investigated for the 41 lowest doublet and quartet electronic states in the 2s+1 Λ ± representation below 55, 000 cm –1 of the molecule BaF via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Twenty-five electronic states have been studied here theoretically for the first time. The crossing and avoided crossing of 20 doublet electronic states have been studied in the region 30, 000–50, 000 cm −1 . The harmonic frequency ω e, the internuclear distance R e, the rotational constant B e, the electronic energy with respect to the ground state T e, and the permanent and transition dipole moments have been calculated in addition to static dipole polarizability of the ground state. By using the canonical functions approach, the eigenvalue E v, the rotational constant B v, and the abscissas of the turning points R min and R max have been calculated for the electronic states up to the vibrational level v =98. The comparison of these values with the theoretical results available in the literature shows a very good agreement. Highlights: We report 41 molecular states for the BaF molecule. The spectroscopic constants have been calculated for the 41 low-lying states. A ro-vibrational study have been performed up to the vibrational level v =98. The permanent dipole moments have been investigated for 39 electronic states. We present 25 new low-lying doublet and quartet excited states.