Atoms in molecules as non-overlapping, bounded, space-filling open quantum systems

作者：Bader Richard F W; Matta Cherif F^*

来源：Foundations of Chemistry, 2013, 15(3): 253-276.

DOI：10.1007/s10698-012-9153-1

• Electron density
• Atomic interactions
• Chemical bonding
• Non-sphericity of atoms in molecules and crystals
• QTAIM

The quantum theory of atoms in molecules (QTAIM) uses physics to define an atom and its contribution to observable properties in a given system. It does so using the electron density and its flow in a magnetic field, the current density. These are the two fields that Schrodinger said should be used to explain and understand the properties of matter. It is the purpose of this paper to show how QTAIM bridges the conceptual gulf that separates the observations of chemistry from the realm of physics and do so in a manner that is both rigorous and conceptually simple. Since QTAIM employs real measurable fields, it enables one to present the findings of complex quantum mechanical calculations in a pictorial manner that isolates the essential physics. The time has arrived for a sea change in our attempts to predict and classify the observations of chemistry, time to replace the use of simplified and arbitrary models with the full predictive power of physics, as applied to an atom in a molecule.

• 出版日期2013-10