Free-Electron Network Model for Conjugated Systems. II. Numerical Calculations

Numerical calculations are carried out on a large number of aromatic and polyene type conjugated molecules by the methods of the first paper of this series. These calculations include all energy levels, the wavelengths of the first four electronic transitions, the complete π-electron wave functions, the bond densities and bond orders, free valence and reactivities, and dipole moments. A method of estimation of bond lengths with a root-mean-square error of 0.016A is presented. Wherever possible, comparisons are made with experiment and with the results of the LCAO molecular orbital theory in the approximation developed by Coulson and Longuet-Higgins. The results in general are at least as good as those of the LCAO calculations.