The I-2(B) predissociation by solving an inverse atoms-in-molecule problem

The valence electronic states of the iodine molecule are analysed by means of a simple atoms-in-molecule model which accounts for the lowest P-2 state s of iodine atoms and approximates the spin-orbit interaction by its atomic part. For this model, an inverse problem is solved, i.e. non-relativistic potential energy curves and diabatic couplings are determined by a least-sq uares fit to known relativistic potential energy curves. The resulting adia batic wave functions are used to calculate the electronic matrix elements r esponsible for natural, hyperfine and magnetic predissociation of the iodin e molecule in the B0(u)(+) state. The results are in reasonable agreement w ith experimental data, being stable enough with respect to the variation of input relativistic potentials. They also indicate the importance of diabat ic couplings between the non-relativistic states of the same symmetry.