Body frames and frame singularities for three-atom systems

Abstract

The subject of body frames and their singularities for three-particle systems is important not only for large-amplitude rovibrational coupling in molecular spectroscopy, but also for reactive scattering calculations. This paper presents a geometrical analysis of the meaning of body frame conventions and their singularities in three-particle systems. Special attention is devoted to the principal axis frame, a certain version of the Eckart frame, and the topological inevitability of frame singularities. The emphasis is on a geometrical picture, which is intended as a preliminary study for the more difficult case of four-particle systems, where one must work in higher-dimensional spaces. The analysis makes extensive use of kinematic rotations. {copyright} {ital 1998} {ital The American Physical Society}