Semiempirical Method for the Determination of Localized Orbitals in Molecules

Abstract

A semiempirical procedure, based on the minimum-exchange-repulsions criterion, but convenient for large molecules, is developed. It is compared with the population-localization criterion and found preferable. The possibility of the transfer of local orbitals among molecules is discussed. Localization of the sigma subsystems of planar molecules without the pi systems is seen to be justified. The CH2, NH3, H2O, C2H6, C2H4, HCHO, and butadiene molecules are treated as examples.