RELATIVISTIC CALCULATION OF THE ELECTRONIC-STRUCTURE OF THE IF MOLECULE

The electronic structure of IF is investigated using ab initio pseudop otentials and a variational/perturbative MRCI scheme (CIPSI/CIPSO). Al l the valence states dissociating into neutral asymptotes I(P-2(1/2), P-2(3/2))+F(P-2(1/2), P-2(3/2)) and ionic asymptotes I+(P-3(2), P-3(1) , P-3(0), D-1(2), S-1(0))+F-(S-1(0)) are determined up to the region w here they undergo avoided crossing with the neutral excited states dis sociating into I+F. The spectroscopic properties are derived and disc ussed in comparison with the available experimental results, with emph asis on the X, B, E, A, beta, A', and D' states. (C) 1996 American Ins titute of Physics.