Electronic Spectra of Radical Cations and Their Correlation with Photoelectron Spectra.
Open Access
- 1 January 1987
- journal article
- Published by Walter de Gruyter GmbH in Zeitschrift für Naturforschung A
- Vol. 42 (1) , 91-96
- https://doi.org/10.1515/zna-1987-0116
Abstract
Absorption measurements on the radical cations of 3.4,8.9-dibenzotetraphene, pentaphene, 3.4-benzopentaphene, 6.7-benzopentaphene, and naphtho-(2'.3':6.7)pentaphene are made in the spectral region 7 - 5 0 kK. Electronic spectra of the cations are calculated using the Longuet- Higgins-Pople and Wasilewski type Open-Shell SCF-MO methods with limited configuration interaction. A detailed discussion of the absorption bands is given in the light of the calculations and the electronic transition energies of the cations derived from the ultraviolet photoelectron spectra of the parent hydrocarbons. The correlation between the optical and photoelectron spectra is closely examined and it is found to be excellent.Keywords
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