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Investigation of nonadiabatic coupling and diabatic electronic population dynamics on F 2 O + cation within multi reference configuration interaction calculations
Author(s) -
MirzaieKhalilabadi Elahe,
Dehestani Maryam
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26675
Subject(s) - diabatic , vibronic coupling , conical intersection , excited state , adiabatic process , atomic physics , chemistry , hamiltonian (control theory) , electronic structure , configuration interaction , coupling (piping) , vibronic spectroscopy , population , molecular vibration , physics , molecular physics , quantum mechanics , computational chemistry , molecule , materials science , mathematical optimization , mathematics , demography , sociology , metallurgy
In F 2 O + cation the first ( 2 B 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 F 2 O + . To understand non‐adiabatic dynamics at conical intersections, we calculated the probability of electronic population on 2 B 2 and 2 A 1 excited electronic states using linear vibronic coupling Hamiltonian mode including all three vibrational modes (bending ( ω 1 ), symmetric stretching ( ω 2 ) and anti‐symmetric stretching ( ω 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.