Method of Adjusting Force Constants and Its Application to H2O, H2CO, CH2Cl, and Their Deuterated Molecules

Abstract

A new method for the adjustment of vibrational force constants is presented. It avoids some of the divergence difficulties which may be encountered in perturbation and least‐squares procedures. The new method employs an efficient computer program to adjust an initial set of force constants in accordance with the requirement that each successive adjustment leads to a smaller sum of squared deviations between calculated and observed eigenvalues. Several variants of the procedure are given, and their application to a number of actual cases is discussed in detail.