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Free‐electron model for electronic spectra of benzene
Author(s) -
Sen Purnendranath,
Basu Sadhan
Publication year - 1969
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.560030508
Subject(s) - excited state , benzene , atomic physics , spectral line , electron , mixing (physics) , chemistry , molecular physics , physics , quantum mechanics , organic chemistry
Using a three dimensional free‐electron model for the π‐electron system the energies of the various singly and doubly excited configurations of benzene have been calculated. It has been found that the energies of the various singly excited configurations are in good agreement with the values obtained by Craig; whereas the energies of the doubly excited configurations are higher than those obtained by Craig. Therefore the configurational mixing for the doubly excited configurations is not necessary in this kind of model.