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On the connection between probability density analysis, QTAIM, and VB theory
- Source :
- Physical Chemistry Chemical Physics. 22:25892-25903
- Publication Year :
- 2020
- Publisher :
- Royal Society of Chemistry (RSC), 2020.
-
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.
- Subjects :
- Physics
010304 chemical physics
Atoms in molecules
General Physics and Astronomy
Probability density function
010402 general chemistry
01 natural sciences
Bond order
0104 chemical sciences
Lewis structure
symbols.namesake
Quantum mechanics
0103 physical sciences
symbols
Valence bond theory
Limit (mathematics)
Physical and Theoretical Chemistry
Wave function
Basis set
Subjects
Details
- ISSN :
- 14639084 and 14639076
- Volume :
- 22
- Database :
- OpenAIRE
- Journal :
- Physical Chemistry Chemical Physics
- Accession number :
- edsair.doi.dedup.....5a12cf5154d2629b5c2bba0339c7b0b5