Evaluating and interpreting the exchange correlation contributions to the total static and interelectron interaction force densities, with a force-field perspective on the exchange charge density
Sergey V. Kartashov, Robert R. Fayzullin
Abstract
), has been shown to accurately reproduce the details of subatomic structure, with negative values indicating electron cloud thickening. The underlying procedures are readily implementable and offer reliable chemical structure descriptors.
Topics & Concepts
Perspective (graphical)Covalent bondForce field (fiction)Field (mathematics)Charge exchangeConservative forceChemical physicsCharge (physics)PhysicsChemistryClassical mechanicsQuantum mechanicsIonMathematicsGeometryPure mathematicsSpectroscopy and Quantum Chemical StudiesMolecular Junctions and NanostructuresAdvanced Chemical Physics Studies