Electronegativity module

Electronegativity scale formulas.

allred_rochow(zeff: float, radius: float) → float

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

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

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

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

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

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

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

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

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) –

\[\chi = \frac{AD}{AD_{\text{ng}}}\]