Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B 0(u)(+)-X 0(g)(+), A 1(u)-X 0(g)(+) and B ' 1(u)-X 0(g)(+) radiative transition intensities

Ab initio quasirelativistic calculations on the B0(u)(+)-X0(g)(+), A 1(u)-X 0(g)(+) and B'1(u)((1)Pi (u))-X 0(g)(+) transition dipole moment functions for the I-2 molecule are reported. The computational approach combines a de scription of relativistic effects through core pseudopotentials with correl ation treatment by many-body multipartitioning perturbation theory. The res ulting functions are used to simulate the absorption spectra of I-2 and to estimate the radiative decay rates of the B0(u)(+), nu' states.