Atoms in Molecules: A Quantum Theory

Abstract

The molecular structure hypothesis - that a molecule is a collection of atoms linked by a network of bonds - was forged in the crucible of nineteenth-century experimental chemistry and has continued to serve as the principal means of ordering and classifying the observations of chemistry. There is a difficulty with the hypothesis, however, in that it is not related directly to the physics which governs the motions of the nuclei and electrons that make up the atoms and the bonds. It is the purpose of this important new book to show that a theory can be developed to underpin the molecular structure hypothesis - that the atoms in a molecule are real, with properties predicted and defined by the laws of quantum mechanics, and that the structure their presence imparts to a molecule is indeed a consequence of the underlying physics. As a result the classification based upon the concept of atoms in molecules is freed from its empirical constraints and the full predictive power of quantum mechanics. As a result the full predictive power of quantum mechanics can be incorporated into the resulting theory - a theory of atoms in molecules. The book is aimed at those scientists responsible for performing the experiments and collecting the observations on the properties of matter at the atomic level, in the belief that the transformation of qualitative concepts into a quantitative theory will serve to deepen our understanding of chemistry.