THE POLARIZATION OF ELECTRONIC TRANSITIONS IN AZANALOGUES OF BENZENOID HYDROCARBONS ACCORDING TO PPP TYPE CALCULATIONS.
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Date
1966
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Publisher
Ohio State University
Abstract
The calculations of spectroscopic properties of azanalogues of benzenoid hydrocarbons with the method of limited configuration interaction in the Pariser-Parr-Pople approximation were performed in a systematic way. The agreement of predicted and observed excitation energies is satisfactory. For the first two transitions the theory predicts very different polarization for different azanalogues of naphthalene. The theoretical explanation and the existing experimental evidence of this phenomenon are discussed.
Description
The author is on leave from the Institute of Physical Chemistry, Czechoslovak Academy of Sciences, Prague, Czechoslovakia.
Author Institution: Department of Chemistry, The Johns Hopkins University
Author Institution: Department of Chemistry, The Johns Hopkins University