zeff package

Submodules

zeff.zeff module

class zeff.zeff.ClementiInfo(effective_nuclear_charge, screening_values, screening_percentage)[source]

Bases: NamedTuple

effective_nuclear_charge: list

Alias for field number 0

screening_percentage: list

Alias for field number 2

screening_values: list

Alias for field number 1

class zeff.zeff.OrbitalsInfo(orbital, principal_quantum_number, orbital_letter, azimuthal_quantum_number)[source]

Bases: NamedTuple

azimuthal_quantum_number: List[int]

Alias for field number 3

orbital: List[str]

Alias for field number 0

orbital_letter: List[str]

Alias for field number 2

principal_quantum_number: List[int]

Alias for field number 1

class zeff.zeff.SlaterInfo(effective_nuclear_charge, screening_values, screening_percentage)[source]

Bases: NamedTuple

effective_nuclear_charge: list

Alias for field number 0

screening_percentage: list

Alias for field number 2

screening_values: list

Alias for field number 1

zeff.zeff.clementi(name: str) → ClementiInfo[source]

Calculates screening and effective nuclear charge based on values calculated by Clementi and Raimond. No values for Z > 86.

Parameters:

name (str) – Name or symbol for the chemical element.

Returns:

A NamedTuple containing lists of effective nuclear charge values, screening values, and screening percentages for each orbital.

Return type:

ClementiInfo

zeff.zeff.elem_data(name: str) → DataFrame[source]

Data summary for a given element.

Parameters:

name (str) – Name or symbol for the chemical element.

Returns:

Summary of Zeff and S for a given element with Slater and Clementi screening values.

Return type:

pd.DataFrame

zeff.zeff.orbitals(name: str) → OrbitalsInfo[source]

Extracts n, l, and nl notation from electronic configuration info of the Mendeleev package.

Parameters:

name (str) – Name or symbol for the chemical element.

Returns:

A NamedTuple containing lists with orbital representation (nl notation), principal quantum number (n), orbital letter notation (l), and azimuthal quantum number.

Return type:

OrbitalsInfo

Raises:

NoResultFound – If the provided element name or symbol is not valid.

zeff.zeff.plot_clementi_both(name: str, ax=None) → Tuple[Axes, Axes][source]

Plots Effective nuclear charge and shielding /% (Clementi) per orbital.

Parameters:

  • name (str) – String with the element symbol.

  • ax (matplotlib.axes._subplots.AxesSubplot, optional) – Axes for the plot. If None, a new figure and axes object is created.

Returns:

The Axes objects with the plot.

Return type:

Tuple[matplotlib.axes._subplots.AxesSubplot, matplotlib.axes._subplots.AxesSubplot]

zeff.zeff.plot_clementi_screening(name: str, ax=None, **kwargs) → Axes[source]

Plots Shielding /% (Clementi) per orbital.

Parameters:

  • name (str) – String with the element symbol.

  • ax (matplotlib.axes._subplots.AxesSubplot, optional) – Axes for the plot. If None, a new figure and axes object is created.

  • **kwargs – Additional keyword arguments for the plot.

Returns:

The Axes object with the plot.

Return type:

matplotlib.axes._subplots.AxesSubplot

zeff.zeff.plot_clementi_zeff(name: str, ax=None, **kwargs) → Axes[source]

Plots effective nuclear charge (Clementi) per orbital.

Parameters:

  • name (str) – String with the element symbol.

  • ax (matplotlib.axes._subplots.AxesSubplot, optional) – Axes for the plot. If None, a new figure and axes object is created.

  • **kwargs – Additional keyword arguments for the plot.

Returns:

The Axes object with the plot.

Return type:

matplotlib.axes._subplots.AxesSubplot

zeff.zeff.plot_slater_both(name: str, ax=None) → Tuple[Axes, Axes][source]

Plots Effective nuclear charge and shielding /% (Slater) per orbital.

Parameters:

  • name (str) – String with the element symbol.

  • ax (matplotlib.axes._subplots.AxesSubplot, optional) – Axes for the plot. If None, a new figure and axes object is created.

Returns:

The Axes objects with the plot.

Return type:

Tuple[matplotlib.axes._subplots.AxesSubplot, matplotlib.axes._subplots.AxesSubplot]

zeff.zeff.plot_slater_screening(name: str, ax=None, **kwargs) → Axes[source]

Plots Shielding /% (Slater) per orbital.

Parameters:

  • name (str) – String with the element symbol.

  • ax (matplotlib.axes._subplots.AxesSubplot, optional) – Axes for the plot. If None, a new figure and axes object is created.

  • **kwargs – Additional keyword arguments for the plot.

Returns:

The Axes object with the plot.

Return type:

matplotlib.axes._subplots.AxesSubplot

zeff.zeff.plot_slater_zeff(name: str, ax=None, **kwargs) → Axes[source]

Plots effective nuclear charge (Slater) per orbital.

Parameters:

  • name (str) – String with the element symbol.

  • ax (matplotlib.axes._subplots.AxesSubplot, optional) – Axes for the plot. If None, a new figure and axes object is created.

  • **kwargs – Additional keyword arguments for the plot.

Returns:

The Axes object with the plot.

Return type:

matplotlib.axes._subplots.AxesSubplot

zeff.zeff.slater(name: str) → SlaterInfo[source]

Calculates Slater’s screening values, effective nuclear charge, and screening percentages for each orbital of an element’s electronic configuration.

Parameters:

name (str) – Name or symbol for the chemical element.

Returns:

A NamedTuple containing lists of effective nuclear charge values, screening values, and screening percentages for each orbital.

Return type:

SlaterInfo

Module contents