Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domains

Electron pairing and chemical bonds. Electron fluctuation and pair localization in ELF domains

This article reports the numerical comparison of the quantities characterizing the extent of electron fluctuation and pair localization in the domains determined by the direct minimization of electron fluctuation with the domains resulting from the partitioning of the molecules based on the topological analysis of the so-called electron localization function (ELF). Such a comparison demonstrate...

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H2O or N2, in which the "unphysical" population of ELF domains makes the par...

Charge-Shift Electron-Pair Bonding - A Class of Electron-Pair Bonds Emerges from Valence Bond Theory and Supported by Electron Localization Function Approach

Electron-electron and electron-hole pairing in graphene structures.

The superconducting pairing of electrons in doped graphene owing to in-plane and out-of-plane phonons is considered. It is shown that the structure of the order parameter in the valley space substantially affects conditions of the pairing. Electron-hole pairing in a graphene bilayer in the strong coupling regime is also considered. Taking into account retardation of the screened Coulomb pairing...

Exploring electron pair behaviour in chemical bonds using the extracule density.

We explore explicit electron pair behaviour within the chemical bond (and lone pairs) by calculating the probability distribution for the center-of-mass (extracule) of an electron pair described by single localized orbitals. Using Edmiston-Ruedenberg localized orbitals in a series of 61 chemical systems, we demonstrate the utility of the extracule density as an interpretive tool in chemistry. B...