CORRELATION ENERGIES IN POLYATOMIC-MOLECULES MODELED IN TERMS OF BONDORDER

Earlier work has used the concepts of density functional theory to ach ieve useful estimates of both atomic and diatomic molecular correlatio n energies. In the present work, some of these ideas are combined with more conventional chemical ideas relating to bond order to evaluate c orrelation energies in some thirty polyatomic molecules. There are a n umber of empirical parameters in the present modelling process, but on ce these are fixed on some 16 molecules the correlation energies in th e remaining molecules follow quantitatively, without any adjustments.