Issue 44, 2020

On the connection between probability density analysis, QTAIM, and VB theory

Abstract

Classification of bonds is essential for understanding and predicting the reactivity of chemical compounds. This classification mainly manifests in the bond order and the contribution of different Lewis resonance structures. Here, we outline a first principles approach to obtain these orders and contributions for arbitrary wave functions in a manner that is both, related to the quantum theory of atoms in molecules and consistent with valence bond theory insight: the Lewis structures arise naturally as attractors of the all-electron probability density |Ψ|2. Doing so, we introduce a valence bond weight definition that does not collapse in the basis set limit.

Graphical abstract: On the connection between probability density analysis, QTAIM, and VB theory

Supplementary files

Article information

Article type
Paper
Submitted
24 Apr 2020
Accepted
29 Oct 2020
First published
02 Nov 2020

Phys. Chem. Chem. Phys., 2020,22, 25892-25903

On the connection between probability density analysis, QTAIM, and VB theory

L. Reuter and A. Lüchow, Phys. Chem. Chem. Phys., 2020, 22, 25892 DOI: 10.1039/D0CP02209H

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