utils module

coeffs(a: int, b: int = 2) → Tuple[int, int]

Return stoichometric coefficients from oxidation states

Parameters:

• a – oxidation state of the first element

• b – oxidation state of the second element

n_effective(n: int, source: str = 'slater') → float | None

Effective principal quantum number

Parameters:

• n – Principal quantum number

• source – either slater or zhang, for more information see note below.

Note

Slater’s values are taken from J. A. Pople, D. L. Beveridge, “Approximate Molecular Orbital Theory”, McGraw-Hill, 1970

Zhang’s values are taken from Zhang, Y. (1982). Electronegativities of elements in valence states and their applications. 1. Electronegativities of elements in valence states. Inorganic Chemistry, 21(11), 3886–3889. https://doi.org/10.1021/ic00141a005