Interpretation of the reduced density gradient

By Roberto Álvarez Boto, J. Contreras‐García, Julien Tierny, Jean‐Philip Piquemal. 2016

140 citations recorded by the source corpus.

ABSTRACT An interpretation of the reduced density gradient in terms of the bosonic kinetic energy density is presented. Contrary to other bonding indicators based on the kinetic energy density, such as the localised orbital locator (LOL) or the electron localisation function, the reduced density gradient is not only able to identify covalent bondings, but also ionic and non-covalent interactions. This study reveals that the critical points of the reduced density gradient are closely connected with those of the LOL and with the roots of the one-electron potential.

Subfields: Atomic and Molecular Physics, and Optics, Physical and Theoretical Chemistry

View Paper: https://www.semanticscholar.org/paper/983dfd6c0a7d6a72b1a6f3ad7bb92d78ab398709