The Concept of Molecular Structure

Abstract

After a brief discussion of the classical origins of the idea of molecular structure it is shown what steps are necessary to exhibit molecular structure in solutions of the Schrodinger equation for a system that might intuitively be believed to be an isolated molecule. It is demonstrated that there is no straight-forward or independent way in which molecular structure, as exemplified by a definite molecular geometry and associated properties, can be derived from such solutions. It is argued that the idea of a molecular structure does not fit easily into any feasible computational scheme for obtaining accurate solutions and it is suggested that as calculations develop in complexity and sophistication it is likely that quantum chemists will abandon the idea of molecular structure even as a starting point. An attempt is made to pur these observations in the broader context of the current debate initiated by such workers as Woolley and Claverie.