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. 2024 Feb 2;14(7):4492–4502. doi: 10.1039/d3ra08650j

Quantum-mechanical properties at bond-critical points (BCPs) and their chemical interpretation.

Property Formula Interpretation Ref.
Electron density ρ Bond order/strength of interaction 33 and 34
Laplacian 2ρ Covalent character of interaction 34
Electron localization function ELF Degree of electron localization 35 and 36
Localized orbital locator t σ Degree of electron localization 37
Reduced density gradient RDG Homogeneity of electron density & type of interactions 38
sign (λ2)ρ sign (λ2)ρ Strength & type of interactionsa 38
Gradient norm |∇ρ| Magnitude of the gradient 39
Bond ellipticity ε Cylindrical symmetry and π-character of interaction 34
ETA index η Type of interaction 40
a

λ 2 denotes the second-largest eigenvalue of the electron density's Hessian matrix.