Ein Iterationsverfahren zur Berechnung von Kraftkonstanten aus Grundschwingungsfrequenzen

Abstract

Abstract A method for the adjustment of force constants from vibrational frequencies is presented. It re-presents an alternative to the various types of least-squares procedures which are widely used in force constant calculations, and avoids some of the well-known divergence difficulties which may occur in such least-squares iterations. Solving a system of normal equations is replaced by two simpler operations which cannot become ill-conditioned by singularities. The method applies preferably to cases where the number of excess data is small or zero.