The singlet electronic excited states of the F2 molecule

摘要: By using multireference single excitation configuration interaction calculations and double CI calculations, we consider the 1Σu+, 1Πg, 1Πu excited states of F2 molecule which lie between 4.3 14.1 eV above ground state. The basis set is composed 13s, 10p, 7d, 2 f contracted Gaussian-type functions, covers molecular orbitals spanned by 4s, 4p, 3d Rydberg orbitals. Of 1Σu+ states, G 1Σu+ sometimes disregarded, presumably because it not directly observed optical measurements, but inferred from perturbations in visible ultraviolet spectra. We find that arises shallow local minimum lowest potential curve, also has a stable corresponding to state designated C 1Σu+. experimental energies (T0 values) for are 12.81–12.87 according electron energy loss spectroscopy, our theoretical value 13.06 eV. Agreement experiment calcula...