Identifying a real space measure of charge-shift bonding with probability density analysis
Year: 2024
Type: article
Abstract: can be obtained from any quantum chemical method. Recently, barriers of a probability potential, which depends on this density, have proven to be good measures for delocalization and covalent bonding. In this work, we employ many examples to demonstrate that a well-suited measure for charge-shift bonding can be defined within the framework of probability density analysis. This measure correlates well with the charge-shift resonance energy from valence bond theory and thus strongly supports the charge-shift bonding concept. It is, unlike the charge-shift resonance energy, not dependent on a reference state. Moreover, it is independent of the polarity of the bond, suggesting to characterize bonds in molecules by both their polarity and their charge-shift character.
Source: Chemical Science
DOI: 10.1039/d4sc01674b
Authors: Michel V. Heinz, Leonard Reuter, Arne Lüchow
Institution: RWTH Aachen University
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: diamond
Funder: RWTH Aachen University
OpenAlex ID: W4396864174