Revisiting the Foundations of the Quantum Theory of Atoms in Molecules: Toward a Rigorous Definition of Topological Atoms

摘要

An explicit classification of consistent variational constraints within the context of the "quantum theory of proper open subsystems" as well as the "quantum theory of atoms in molecules" (QTALM) it presented. It is demonstrated that the general variational procedure is not sensitive enough to discriminate between different mathematically consistent variational conditions. The uniqueness of the regional kinetic energy is employed to derive the net zero-flux condition and the regions satisfying this condition are named as quantum divided basins. A modified form of the local zero-flux is proposed in order to define topological atoms within the context of the orthodox QTAIM. (C) 2008 Wiley Periodicals, Inc. Int J Quantum Chem 109: 726-732, 2009