Relativistic calculation of the electronic structure of the IF molecule

Abstract

The electronic structure of IF is investigated using ab initio pseudopotentials and a variational/perturbative MRCI scheme (CIPSI/CIPSO). All the valence states dissociating into neutral asymptotes I(2P1/2,2P3/2)+F(2P1/2,2P3/2) and ionic asymptotes I+(3P2,3P1,3P0,1D2,1S0) +F−(1S0) are determined up to the region where they undergo avoided crossing with the neutral excited states dissociating into I*+F. The spectroscopic properties are derived and discussed in comparison with the available experimental results, with emphasis on the X, B, E, A, β, A′, and D′ states.