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