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Radiative transition probabilities of CO 2+
Author(s) -
ŠedivcováUhlíková Tereza,
KaprálováŽďánská Petra R.,
Špirko Vladimír
Publication year - 2007
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.21448
Subject(s) - radiative transfer , dication , atomic physics , transition dipole moment , einstein coefficients , dipole , ab initio , physics , spin (aerodynamics) , molecular electronic transition , chemistry , electric dipole moment , excited state , spectral line , quantum mechanics , molecule , thermodynamics
Radiative transition probabilities (Einstein A coefficients), Franck‐Condon factors, and radiative lifetimes have been determined for the X 3 Π, 3 Σ − , a 1 Σ + , 1 Π, c 1 Δ, and A 3 Σ + states of the CO 2+ dication using ab initio potential energy, spin‐orbit coupling, electric dipole and electronic transition moment functions, and the standard complex‐scaling method. The calculated radiative lifetimes of the upper electronic states of the spin‐allowed A 3 Σ + –X 3 Π and b 1 Π–a 1 Σ + transitions are generally longer than their predissociating lifetimes, explaining thus the failure of the attempts made so far to observe CO 2+ in the optical spectral region in a convincing fashion. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007