Ab initio electronic structure and transition properties of CH+ isotope series including spin-orbit coupling

- Spin-orbit coupling effect was taken into account in the calculation.
- Radiative lifetimes and oscillator strengths were calculated for A → X transitions.
- Radiative lifetimes and oscillator strengths were calculated for a → X transitions.
- Probability of laser cooling of CH+ ion was discussed.

Ab initio potential energy curves (PECs) and transition dipole moments (TDMs) have been calculated for the X 1Σ+, a 3Π and A 1Π states using the complete active space self-consistent field (CASSCF) and multi-reference configuration interaction (MRCI) method with the aug-cc-pV6Z basis set. Franck-Condon factors (FCFs), radiative lifetimes and oscillator strengths were calculated for A1Π (v′) → X 1Σ+ (v″) vibronic transitions. In particular, the TDMs, radiative lifetimes and oscillator strengths f-values for a3Π0+ (v′) → X 1Σ+ (v″) and a3Π1 (v′) → X 1Σ+ (v″) transitions were calculated here for the first time. In addition, the probability of laser cooling of CH+ molecular ion was discussed.

87