Electronic structure ofp-benzosemiquinone ion
- 1 January 1964
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 8 (3) , 273-280
- https://doi.org/10.1080/00268976400100311
Abstract
The electronic structure of p-benzosemiquinone ion is studied with the aid of the semi-empirical ASMO treatment including configuration interaction. Firstly, the simple MO's of this ion are obtained using the iterative method. According to the simple MO calculation the lack of uniformity of π-electron densities due to the existence of heteroatoms is found to be notable in the p-benzosemiquinone ion. It is shown that the calculated excitation energies can explain the peak wavelengths in the observed absorption spectra, if the effect of this lack of uniformity in π-electron densities is reflected in the atomic integrals.Keywords
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