SCF-Xα-SW calculations for small molecules using the optimization technique of atomic-sphere radii

Abstract

SCF-Xα-SW calculations of structure parameters, normal-stretching-vibration frequencies and ionization energies of the small molecules N 2, O 2, F 2, CO, CH 2 and NH 3 have been performed using the atomic-sphere radii determined by a technique previously proposed on the basis of optimization of the virial theorem and minimization of total energy. The effectiveness of this optimization technique in the SCF-Xα-SW method has been confirmed by the improved agreement between the calculations and experimental data for all the cases. An extension of this technique to more complicated molecules is discussed using the H 2CO molecule as a test example.