Computational and Spectroscopic Studies on Low Energy Electronic States of i2+ Plums

The four smallest Ω sub-states (X2Π3/2, g, X2Π1/2, g, A2Π3/2, u and A2Π1/2, u) of the I2+ ion were studied by high-precision ab initio method, and compared with the experimentally obtained High-resolution absorption spectra were compared. Firstly, the potential energy curves of the four Ω electronic states are calculated by the multi-reference configuration interaction (MRCI) method, the one-dimensional radial Schrödinger equation is solved, and the vibrational-rotational energy levels of each electronic state are deduced. Then, using the corresponding spectral parameters obtained by fitting and the calculated transition dipole moment matrix elements, 45 of the A2Π3/2, u-X2Π3/2, g systems with v'=11-19 and v"=1-5 were calculated. The transition strength of each band is calculated, and the radiation lifetime of the v'=11-19 vibrational energy level of the A2Π3/2, u state is calculated. Finally, the higher vibrational energy level of the A2Π1/2, uΩ substate of I2+ is calculated. The predissociation lifetime and its predissociation mechanism were discussed.