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A SELF‐CONSISTENT‐FIELD STUDY OF THE EXCITED STATE π‐ELECTRON CHARGES IN PHENOL
Author(s) -
YEARGERS EDWARD
Publication year - 1971
Publication title -
photochemistry and photobiology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.818
H-Index - 131
eISSN - 1751-1097
pISSN - 0031-8655
DOI - 10.1111/j.1751-1097.1971.tb06102.x
Subject(s) - excited state , atomic physics , singlet fission , chemistry , field (mathematics) , singlet state , ground state , electron , charge (physics) , molecular physics , physics , quantum mechanics , mathematics , pure mathematics
— –The semiempirical self‐consistent‐field (SCF) method was used to calculate the net π‐electron charges for phenol in the first excited singlet and first excited triplet states. These calculations differ from the usual ground state calculations in that (i) recently available static excited state data were used wherever possible as the empirical basis for evaluating SCF parameters and (ii) the theory of density matrices was used to include the effects of all singly‐excited configurations in the configuration interaction contributions to the excited state π‐electron charge densities.