Ab initio and diatomics in molecule potentials for I₂^-, I₂, I₃^-, and I₃

The ab computations using the multireference configuration interaction (MRCI) were presented to characterize the excited-state surfaces and dynamics of I₃. The spin-orbit coupling matrix elements and valence bond wave functions were also computed using the ab initio wave functions. The ab initio and diatomics in molecules (DIM) results were found to be in good agreement with the experimental results. It was shown that the transition energies from the ground to low-lying excited states were in good agreement with the experimental data.