Everyman's Derivation of the Theory of Atoms in Molecules

Abstract

This paper demonstrates that it is straightforward to develop the theory of an atom in a molecule--the extension of quantum mechanics to an open system--by deriving the necessary equations of motion from Schrödinger's equation, followed by a comparison of the predicted properties with experiment to determine the correct boundary condition. Although less fundamental than the variational derivation of the quantum theory of atoms in molecules, this heuristic approach makes the quantum mechanics of an atom in a molecule accessible to "everyman" possessing a knowledge of Schrödinger's equation, aiding its general acceptance by experimental chemists.