Investigation of nonadiabatic coupling and diabatic electronic population dynamics on F2O+ cation within multi reference configuration interaction calculations

In F2O+ cation the first (B-2(2)) and second excited ((2)A(1)) electronic states can be coupled with each other by anti-symmetric stretching mode and thus conical intersection and non-adiabatic dynamics play an important role in characterizing molecular properties. In this work, we tried to find a suitable computational method for determining equilibrium structures and harmonic vibrational frequencies of the three lowest electronic states of F2O+. To understand non-adiabatic dynamics at conical intersections, we calculated the probability of electronic population on B-2(2) and (2)A(1) excited electronic states using linear vibronic coupling Hamiltonian mode including all three vibrational modes (bending (omega(1)), symmetric stretching (omega(2)) and anti-symmetric stretching (omega(3))).The amount of vibronic coupling constant between these states is obtained 0.08 eV at multi reference configuration interaction/Aug-cc-pVQZ level of theory.

Automated summary

In this study, a computational method was utilized to determine the equilibrium structures and harmonic vibrational frequencies of the three lowest electronic states of F2O+. Additionally, linear vibronic coupling Hamiltonian mode was used to investigate the non-adiabatic dynamics at conical intersections, revealing the vibronic coupling constant between the electronic states.