qrunch.chemistry.molecule.molecular_electron_configuration

Configurations of electrons or pairs of electrons in a molecule.

Classes

MolecularElectronConfiguration	Configuration of the electrons of a molecule.
MolecularElectronPairConfiguration	Configuration of the paired electrons of a molecule.

class MolecularElectronConfiguration

Bases: object

Configuration of the electrons of a molecule.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

• number_of_spatial_orbitals – Number of spatial orbitals

• number_of_alpha_electrons – The number of spin up (alpha) electrons.

• number_of_beta_electrons – The number of spin down (beta) electrons.

__init__(number_of_spatial_orbitals: int, number_of_alpha_electrons: int, number_of_beta_electrons: int) → None

Parameters:

• number_of_spatial_orbitals (int)

• number_of_alpha_electrons (int)

• number_of_beta_electrons (int)

Return type:

None

classmethod from_molecular_configuration(molecular_configuration: MolecularConfiguration) → MolecularElectronConfiguration

Create electronic configuration from a molecule.

Parameters:

molecular_configuration (MolecularConfiguration)

Return type:

MolecularElectronConfiguration

number_of_alpha_electrons: int

number_of_beta_electrons: int

number_of_spatial_orbitals: int

class MolecularElectronPairConfiguration

Bases: object

Configuration of the paired electrons of a molecule.

All fields are immutable (frozen=True) so an instance can be safely reused.

Parameters:

• number_of_spatial_orbitals – Number of spatial orbitals

• number_of_pairs – The number of electron pairs.

__init__(number_of_spatial_orbitals: int, number_of_pairs: int) → None

Parameters:

• number_of_spatial_orbitals (int)

• number_of_pairs (int)

Return type:

None

classmethod from_electron_configuration(electron_configuration: MolecularElectronConfiguration) → MolecularElectronPairConfiguration

Create electronic pair configuration from a molecule.

Parameters:

electron_configuration (MolecularElectronConfiguration)

Return type:

MolecularElectronPairConfiguration

classmethod from_molecular_configuration(molecular_configuration: MolecularConfiguration) → MolecularElectronPairConfiguration

Create electronic pair configuration from a molecule.

Parameters:

molecular_configuration (MolecularConfiguration)

Return type:

MolecularElectronPairConfiguration

number_of_pairs: int

number_of_spatial_orbitals: int