Ab Initio-Rechnungen zum F2-Molekül/ Different ab-initio calculations for the ground-state and some excited states of the F2-molecule

Abstract

For the ground-state and the lower lying excited states of the fluorine-molecule VB -CI calculations with Slater-type orbitals and SCF -CI calculations with contracted Gauß-Lobe functions have been carried out. The SCF -CI method yields a fairly good description of the ground-state. But it is rather difficult to decide whether the SCF -CI calculations of the excited states are accurate or not. The discussion of the potential-curves of some higher excited states leads to the conjecture that the experimentally observed orange band-systems may belong to two transitions ¹Σ_g ^-→ ¹Π_u and ¹Σ_u ⁺ → ¹Π_g. But this should be checked in further calculations which must include higher orbitals as basis functions.