Electronegativity module¶
Electronegativity scale formulas.
- allred_rochow(zeff: float, radius: float) float [source]¶
Calculate the electronegativity of an atom according to the definition of Allred and Rochow
- Parameters:
zeff – effective nuclear charge
radius – value of the radius
- cottrell_sutton(zeff: float, radius: float) float [source]¶
Calculate the electronegativity of an atom according to the definition of Allred and Rochow
- Parameters:
zeff – effective nuclear charge
radius – value of the radius
- generic(zeff: float, radius: float, rpow: float = 1, apow: float = 1) float [source]¶
Calculate the electronegativity from a general formula
- Parameters:
zeff – effective nuclear charge
radius – radius value for the element
rpow – power to raise the radius to (see equation below)
apow – power to raise the fraction to (see equation below)
\[\chi = \left(\frac{Z_{\text{eff}}}{r^{\beta}}\right)^{\alpha}\]where:
\(Z_{\text{eff}}\) is the effective nuclear charge
\(r\) is the covalent radius
\(\alpha,\beta\) parameters
- gordy(zeff: float, radius: float) float [source]¶
Calculate the electronegativity of an atom according to the definition of Allred and Rochow
- Parameters:
zeff – effective nuclear charge
radius – value of the radius
- li_xue(ionization_energy: float, radius: float, valence_pqn: int) float [source]¶
Calculate the electronegativity of an atom according to the definition of Li and Xue
- Parameters:
charge – Charge of the ion
radius – Type of radius to be used in the calculation, either crystal_radius as recommended in the paper or ionic_radius
valence_pqn – valence principal quantum number
- martynov_batsanov(ionization_energies: List[float]) float [source]¶
Calculates the electronegativity value according to Martynov and Batsanov as the average of the ionization energies of the valence electrons
- Parameters:
ionization_energies – ionization energies for the valence electrons
\[\chi_{MB} = \sqrt{\frac{1}{n_{v}}\sum^{n_{v}}_{k=1} I_{k}}\]where:
\(n_{v}\) is the number of valence electrons and
\(I_{k}\) is the \(k\) th ionization potential.
- mulliken(ionization_energy: float, electron_affinity: float) float | None [source]¶
Return the absolute electronegativity (Mulliken scale).
- Parameters:
ionization_energy – ionization energy
electron_affinity – electron affinity
The value of electonegativity is calculated as:
\[\chi = \frac{I + A}{2}\]where:
\(I\) is the ionization energy,
\(A\) is the electron affinity
- nagle(nvalence: int, polarizability: float) float [source]¶
Calculate the electronegativity of an atom according to the definition of Nagle
- Parameters:
nvalence – number of valence electrons
polarizability – dipole polarizability
- sanderson(radius: float, noble_gas_radius: float) float [source]¶
Calculate Sanderson’s electronegativity
- Parameters:
radius – radius value for the element
noble_gas_radius – value of the radius of a hypothetical noble gas with
calculated (the atomic number of element for which electronegativity is) –
\[\chi = \frac{AD}{AD_{\text{ng}}}\]