Decoding the Chemical Bond—On the Connection between Probability Density Analysis, QTAIM, and VB Theory

20 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

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 valence bond weight definitions that do not collapse in the basis set limit.

Keywords

Probability Density Analysis
PDA
Valence Bond
VB
QTAIM
EDF
Lewis Structures
Chemical Bonding
Ionicity
1,3-Dipole
Ozone

Supplementary materials

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