Physical significance of employing selfhyphen;consistent orbitals (SCO) with uniform longhyphen;range behavior

摘要

The longhyphen;range behavior of Hartreendash;Fock wave functions has been found to result in uniform orbital behavior at largerfor the first row ground state elements. Numerical techniques were developed to overcome exchange blowup at larger, and generate HF orbitals without rsquo;rsquo;wobble.rsquo;rsquo; Magnetic susceptibilities, nuclear shielding constants, electron scattering factors, and hyperfine structure constants were calculated to investigate the physical reality of these orbitals. The uncertainties in experimental values are too great to permit definitive conclusions. Agreement, however, between calculated values and recent experimental evaluations of lang;r2rang; was found to be very good. The present results seem to be the first indication of the necessity of considering orbitals with uniform longhyphen;range behavior for the proper description of phenomena dependent on wave function values far from the nucleus.