Energy Levels, Atom Populations, Bond Populations in the LCAO MO Model and in the FE MO Model. A Quantitative Analysis

摘要

Quantitative results for fourteen representative organic molecules are derived and analyzed on the basis of the LCAO MO modelandon the basis of the FE MO model. Calculated are, besides the energy levels, the atom populations and the bond populations, quantities defined in a recent paper as an accurate measure of the distribution of electrons.The results of the LCAO MO model and of the FE MO model are then compared, and for the more important quantities considerable agreement is found. The origin of the agreements and disagreements is shown to be different from the one generally supposed.Because of their general usefulness, complete tables are given for the eigenvalues and eige nvectors of the fundamental topological matrices associated with the molecules investigated.