A theoretical study of the fluorine molecule

A calculation, on the ground state of the F2 molecule, has been carried out using no other approximations than those inherent in Koothaan’s l.c.a.o., s.c.f. method. Approximations to the ionization potentials, certain of the excitation energies and the quadrupole moment were obtained from the l.c.a.o., s.c.f. solutions which also predicted an unstable molecule. For the purpose of comparison, the simplified l.c.a.o., s.c.f. equations resulting from neglecting inner- and outer-shell mixing were also solved. Finally, a limited configuration interaction calculation was carried out for the ground state of F2 using the l.c.a.o., s.c.f. orbitals as a basis; a fairly good value for the binding energy resulted.