Theoretical spectroscopy of molecular iodine. 1. <i>Ab initio</i> study on the B0⁺ _u − X0⁺ _g, A1_u − X0⁺ _g and B′1_u − X0⁺ _g radiative transition intensities

Abstract

Ab initio quasirelativistic calculations on the B0+ u − X0+ g, A1u (1Πu)-X0+ g 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 B0+ u,v′ states.