molsysmt.physchem.get_electronegativity#

molsysmt.physchem.get_electronegativity(molecular_system, element='atom', selection='all', definition='pauling', syntax='MolSysMT', skip_digestion=False)[source]#

Electronegativity for each selected atom.

Returns a tabulated per-element electronegativity for every selected atom, looked up from the requested scale. The value is dimensionless.

Parameters:

  • molecular_system (molecular system) – Molecular system in any supported MolSysMT format.

  • element (str, default='atom') – Structural element level to query (‘atom’, ‘group’, ‘component’, ‘molecule’, ‘chain’, ‘entity’).

  • selection (str, list, tuple, or numpy.ndarray, default='all') – Selection string or boolean/integer array specifying elements.

  • definition (object, default='pauling') – Argument definition.

  • syntax (str, default='MolSysMT') – Selection syntax used to evaluate selection (e.g., ‘MolSysMT’, ‘MDTraj’).

  • skip_digestion (bool, default=False) – Whether to skip MolSysMT’s internal argument digestion mechanism.

Returns:

Electronegativity as a dimensionless PyUnitWizard quantity, shape (n_atoms,). Elements with no tabulated value (noble gases He/Ne/Ar, several f-block and super-heavy elements) and the neutral dummy elements Du/X return NaN.

Return type:

quantity

Raises:

NotImplementedMethodError – If an unsupported definition is requested.

Notes

The Pauling values can be regenerated from the mendeleev package, like the other physchem atom tables.

Added in version 1.0.0.