Einfache lokalisierte Orbitale für die Moleküle CH4, NH3 und H2O / Simple Localized Orbitals For The Molecules CH4, NH3 und H2O

Abstract

Abstract Results of ab-initio bond-orbital calculations for the molecules CH4, NH3 and H2O are reported. The orthonormal localized orbitals for inner shells, lone pairs and bonds are compared with the corresponding localized SCF orbitals and discussed with respect to their dependence upon the basis functions and the hybridization as well as to their transferability. According to present experience, application of the bond-orbital approach in the theoretical determination of conformational energies is particularly promising.