The effective nuclear charge model—IX. On the transferability of effective nuclear charges defined from homonuclear diatomic molecules

Abstract

Effective nuclear charges of many triatomic molecules have been calculated inversely by the least squares method (Jacobian matrix method) from the experimental force constants which are determined by normal coordinate analyses using the observed vibrational data. The values of effective nuclear charges thus obtained are compared with those defined from homonuclear diatomic molecules. The results show that the transferability of effective nuclear charges from homonuclear diatomic molecules to triatomic molecules is moderately good. This gives support to the utility of the effective nuclear charge model.