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Issue 40, 2020

Electronegativity equalization: taming an old problem with new tools

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Abstract

Electronegativity equalization is examined after understanding an atom-in-a-molecule as an open quantum system, characterized by a variable fluctuating number of electrons whose average is set through charge-constrained electronic structure calculations. It is shown that actual results in toy systems can be easily modeled through electron distribution functions, and that by doing so several conflicting interpretations converge onto a common formalism.

Graphical abstract: Electronegativity equalization: taming an old problem with new tools

Supplementary files

Article information


Submitted
18 Aug 2020
Accepted
30 Sep 2020
First published
30 Sep 2020

Phys. Chem. Chem. Phys., 2020,22, 22880-22884
Article type
Communication

Electronegativity equalization: taming an old problem with new tools

J. L. Casals-Sainz, E. Francisco and A. Martín Pendás, Phys. Chem. Chem. Phys., 2020, 22, 22880 DOI: 10.1039/D0CP04381H

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