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Theoretical investigations of the electronic states of porphyrins. III. Low‐lying electronic states of porphinatoiron(II)
Author(s) -
Rawlings Diane C.,
Gouterman Martin,
Davidson Ernest R.,
Feller David
Publication year - 1985
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.560280611
Subject(s) - singlet state , chemistry , excited state , configuration interaction , porphyrin , atomic physics , triplet state , ion , charge (physics) , ab initio , ring (chemistry) , spin states , singlet fission , spin (aerodynamics) , electronic structure , physics , computational chemistry , photochemistry , quantum mechanics , organic chemistry , thermodynamics
Ab initio configuration interaction calculations are reported on the lowest quintet, triplet, and singlet states of Fe II (P). Due to the large number of states found, a catalog of the low‐lying states is presented. Novel triplet and quintet charge‐transfer states are reported as low as 1.3 eV. These states are d 5 ( S = 5/2) on the iron low‐spin‐coupled to the radical anion excited porphyrin ring ( S = 1/2 or 3/2). Oscillator strengths originating from each of three low‐energy triplet states are reported.