Ab initio investigation on the low-lying electronic states of thallium bromide.

Thirteen Λ-S states of TlBr molecule are calculated by the method of multireference configuration interaction (MRCI) plus Davidson correction (+Q), and the spectroscopic constants of these states are fitted. The dipole moment of thirteen Λ-S states are also included and analyzed in this calculation. Two bound states split into five Ω states with the SOC effect.

The feasibility of laser cooling: an investigation of ab initio of MgBr, MgI and MgAt molecular.

Finding a promising laser cooling candidate molecule is an essential part of laser cooling experiments. The possibility of laser cooling the MgBr, MgI and MgAt molecules is investigated using ab initio method in this paper. Twelve low-lying Λ-S and six Ω electronic states of the MgBr, MgI and MgAt molecule have been calculated at the multi-reference configuration interaction level of theory.

The hyperfine structure branching ratios and ab initio study on low-lying electronic states for MgF molecule.

The potential energy curves (PECs) of the fourteen low-lying Λ-S electronic states, spectroscopic constants, transition properties for the MgF molecule are calculated at the multi-reference configuration interaction level of theory. The spin-orbit coupling effects are also taken into account in the electronic structure calculations. Spectroscopic constants agree well with previously obtained theoretical and experimental values.

Theoretical Study of the Feasibility of Laser Cooling the MgCl Molecule Including Hyperfine Structure and Branching Ratios.

The possibility of laser cooling the MgCl molecule is investigated using the electronic, rovibrational, and hyperfine structure. Twelve low-lying Λ-S electronic states of the MgCl molecule have been calculated at the multireference configuration interaction level of theory. The spin-orbit coupling effects are taken into account in the electronic structure calculations.