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Theoretical study on the vertical electronic spectrum of carbonyl fluoride, F 2 CO
Author(s) -
Vasudevan K.,
Grein F.
Publication year - 1978
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.560140603
Subject(s) - ab initio , excited state , rydberg formula , chemistry , configuration interaction , ground state , atomic physics , singlet state , valence (chemistry) , ab initio quantum chemistry methods , electronic structure , molecular electronic transition , computational chemistry , physics , molecule , ion , ionization , organic chemistry
Abstract Ab initio self‐consistent‐field ( SCF ) and configuration interaction ( CI ) calculations on the ground and excited states of carbonyl fluoride (F 2 CO) were carried out at its experimental ground‐state equilibrium geometry. Vertical transition energies deduced from the CI results provide assignments for the electronic systems I–IV, experimentally observed by Workman and Duncan. The singlet excited state, 1 A 1 (π→π*), is found to be a mixed valence–Rydberg state and to he 1 to 1.2 eV above the suggested experimental value, irrespective of the choice of the basis used for the CI calculations.