Ab initio study of the electronic spectrum of Na2F Original Research Article

Ab initio electronic structure calculations are reported for 16 electronic states of Na2F. Geometric parameters for the ground state X2A1 are calculated at the SCF level and the MRD-CI level including 25 correlated electrons with a triple-zeta basis set plus two polarization d functions, diffuse s and p as well as Rydberg functions. The potential energy curves of these 16 states are calculated at the MRD-CI level. The vertical excitation energies, oscillator strengths and radiative lifetimes for these states are determined at the ground state equilibrium conformation. The equilibrium geometries and adiabatic excitation energies for the three lowest-lying electronic excited states 12B2 (12Σu+) and 12B1 and 22A1 (12Πu) are also calculated and are found to be in good agreement with available experimental data.