Ab initio study of the electronic spectrum of Na2F

Abstract

Abstract Ab initio electronic structure calculations are reported for 16 electronic states of Na 2 F. Geometric parameters for the ground state X 2 A 1 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 1 2 B 2 (1 2 Σ u + ) and 1 2 B 1 and 2 2 A 1 (1 2 Π u ) are also calculated and are found to be in good agreement with available experimental data.