GENERAL PARAMETERS FOR EMPIRICAL $\pi$-ELECTRON COMPUTATIONS.

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1966

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Ohio State University

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Abstract

The outcome of π-electron computations, in the Pariser, Parr and Pople formalism of the theory, depends critically on the parameters, β and γ, 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 β's and γ'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.

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Author Institution: Laboratory of Molecular Structure and Spectra, University of Chicago

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