Determination of rs coordinates for atoms on a principal plane or principal axis of inertia of a molecule

Abstract

For the location of an atom on a principal plane or principal axis of inertia of a molecule Chutjian's version of Kraitchman's equations is recommended because it takes proper account of the symmetry of the problem without explicitly requiring the out-of-plane or out-of-axis coordinates to vanish, i.e., without using the pseudoinertial defect relations which are only approximately satisfied by ground-state moments of inertia. It is shown that a coordinate determined in this way is unambiguous and is the mean of the scattering values produced when the vanishing of the pseudoinertial defect differences on substitution is used to obtain “specialized forms” of Kraitchman's equations.