NON EMPIRICAL LCAO-MO-SCF CALCULATIONS WITH GAUSSIAN TYPE FUNCTIONS ON SOME 3 MEMBERED RING HETEROCYCLES .2. ENERGIES AND POPULATION ANALYSIS

Non empirical molecular quantum chemical calculations have been performed on the three membered ring heterocyclic molecules, aziridine, oxirane and thiirane and the as yet unknown 1 azirene, 2 azirene, oxirene and thiirene. For the nitrogen compounds the corresponding protonated species have been investigated and for comparison the isoelectronic saturated and unsaturated hydrocarbon molecules, cyclopropane and cyclopropene. A discussion is given of total energies, eigenvalues, and gross atomic populations. © 1969 Springer-Verlag.