GENERAL PARAMETERS FOR EMPIRICAL $\pi$-ELECTRON COMPUTATIONS.
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Publisher:Ohio State University
The outcome of $\pi$-electron computations, in the Pariser, Parr and Pople formalism of the theory, depends critically on the parameters, $\beta$ and $\gamma$, chosen. General formulas are presented to obtain these parameters solely from atomic spectroscopic data and interatomic distances. No such set of simple rules can be justified rigorously on theoretical grounds; many of the formulas suggested in the literature for the evaluation of $\beta$'s and $\gamma$'s appear equally reasonable. Therefore it has been the prime part of this investigation to test the validity of the parameters suggested, by computing the electronic spectra of a large number of molecules from various classes with particular emphasis on heterocyclies, The results obtained are generally in good agreement with the u.v. spectra observed.
Author Institution: Laboratory of Molecular Structure and Spectra, University of Chicago
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