Theoretical investigations of the electronic states of porphyrins. III. Low‐lying electronic states of porphinatoiron(II) | Zendy

Rawlings Diane C. | Zendy; Gouterman Martin | Zendy; Davidson Ernest R. | Zendy; Feller David | Zendy

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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.

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