XXXI. Influence of the overlap integral in molecular-orbital calculations for alternant hydrocarbons.

Publisher Website
Google Scholar
Abstract
Some recent studies have indicated that in molecular-orbital calculations, on alternant hydrocarbons the explicit inclusion of the overlap integral, S, between adjacent atomic orbitals makes no significant difference in the consistency of the results (Wheland 1942, Brooks 1941, Coulson and Chrgwin, in press). In the present paper a further investigation is reported on total π-electronic energies and the various polarizabilities of such hydrocarbons. In connection with a regularity observed by Wheland (1941), the resonance energies are discussed in relation to the total π-electronic energies ; it appears that the latter are more consistent than the former. A correlation between the atom-atom-“ self-polariz-abilities ” and the conjugation energies across single bonds leads us to define “ conjugating powers ” of hydrocarbon residues in complete concordance with the analogous definitions given in the simpler theory, neglecting overlap.

This publication has 4 references indexed in Scilit: