THE ATOMIC ORIGIN OF THE ELECTRONIC MOLECULAR STATES FROM THEIR HYPERFINE STRUCTURE

Abstract

International audienceWhen the internuclear distance in a diatomic molecule is sufficiently large that the exchange interactions are negligible, a good representation of the molecular wavefunctions may be obtained from a separated-atom basis set. In this representation the molecular hyperfine interactions can be predicted from their related atomic values. As examples we have solved completely the calculations for the hyperfine structure for two iodine molecular states, namely the X(1Σ+g) and the E(O+g) states. The results are in good agreement with experimental determinations. The E(O+g) state is a ion-pair state and our predictions when compared with the experimental values clearly descriminate the atomic origin between the different possible asymptotes