Theoretical spectroscopy of molecular iodine. 1. Ab initio study on the B0u+ - X0g+, A1u - X0g+ and B1u - X0g+ radiative transition intensities

Ab initio quasirelativistic calculations on the B0u+-X0g+, A1u-X0g+and B1u(1€u)X0g+transition dipole moment functions for the I2 molecule are reported. The computational approach combines a description of relativistic effects through core pseudopotentials with correlation treatment by many-body multipartitioning perturbation theory. The resulting functions are used to simulate the absorption spectra of I2 and to estimate the radiative decay rates of the B0u+, vʹ states.