RELATIVISTIC CALCULATIONS OF EXCITED-STATES OF MOLECULAR-IODINE

An ab initio relativistic atomic pseudopotential method is used for th e calculation of the 23 valence excited states of the 12 molecule whic h dissociate into the P-2(J)+P-2(J') (J, J' = 3/2, 1/2) atomic states. The vertical transition energies are in very good agreement with expe rimental results, and the deficiency of the dissociation energy is dis cussed. The potential energy curves are given without and with spin-or bit coupling, and a semi-empirical improvement is proposed. In this wa y, we obtain for the first time very reliable potential energy curves for these excited states. The quality of these curves is tested by a c areful comparison with all the available experimental data.