mendeleev.models¶

Module defining the database models for elements and related properties.

Functions

Classes

class Element(**kwargs)[source]¶

Chemical element.

For full list of available data with references see Data and data acess for documentation on accessing data.

Parameters:¶

abundance_crust : float

Abundance in the earth’s crust in mg/kg

abundance_sea : float

Abundance in the seas in mg/L

atomic_number : int

Atomic number

atomic_radius : float

Atomic radius in pm

atomic_radius_rahm : float

Atomic radius by Rahm et al. in pm

atomic_volume : float

Atomic volume in cm3/mol

atomic_weight : float

Relative atomic weight as the ratio of the average mass of atoms of the element to 1/12 of the mass of an atom of 12C

block : str

Block in periodic table, s, p, d, f

boiling_point : float

Boiling temperature in K

c6 : float

C_6 dispersion coefficient in a.u. from X. Chu & A. Dalgarno, J. Chem. Phys., 121(9), 4083-4088 (2004) doi:10.1063/1.1779576, and the value for Hydrogen was taken from K. T. Tang, J. M. Norbeck and P. R. Certain, J. Chem. Phys. 64, 3063 (1976), doi:10.1063/1.432569

c6_gb : float

C_6 dispersion coefficient in a.u. from Gould, T., & Bučko, T. (2016). JCTC, 12(8), 3603-3613. http://doi.org/10.1021/acs.jctc.6b00361

cas : str

Chemical Abstracts Service identifier

covalent_radius_bragg : float

Covalent radius in pm from

covalent_radius_cordero : float

Covalent radius in pm from Cordero, B., Gómez, V., Platero-Prats, A. E., Revés, M., Echeverría, J., Cremades, E., … Alvarez, S. (2008). Covalent radii revisited. Dalton Transactions, (21), 2832. doi:10.1039/b801115j

covalent_radius_pyykko : float

Single bond covalent radius in pm Pyykkö, P., & Atsumi, M. (2009). Molecular Single-Bond Covalent Radii for Elements 1-118. Chemistry - A European Journal, 15(1), 186-197. doi:10.1002/chem.200800987

covalent_radius_pyykko_double : float

Double bond covalent radius in pm from P. Pyykkö et al.

covalent_radius_pyykko_triple : float

Triple bond covalent radius in pm from P. Pyykkö et al.

cpk_color : str

CPK color of the atom in HEX, see http://jmol.sourceforge.net/jscolors/#color_U

density : float

Density at 295K in g/cm3

description : str

Short description of the element

dipole_polarizability : float

Dipole polarizability in atomic units

dipole_polarizability_unc : float

Uncertainty of the dipole polarizability

discoverers : str

The discoverers of the element

discovery_location : str

The location where the element was discovered

discovery_year : int

The year the element was discovered

electron_affinity : float

Electron affinity in eV

electrophilicity : float

Parr’s electrophilicity index

econf : str

Ground state electron configuration

en_allen : float

ELectronegativity by Allen

en_ghosh : float

Electronegativity by Ghosh

en_miedema : float

Electronegativity by Miedema

en_mullay : float

Electronegativity by Mullay

en_pauling : float

Electronegativity by Pauling

evaporation_heat : float

Evaporation heat in kJ/mol

fusion_heat : float

Fusion heat in kJ/mol

gas_basicity : float

Gas basicity

geochemical_class : str

Geochemical classification of the elements

glawe_number : int

Glawe number (scale)

goldschmidt_class : str

Goldschmidt classification of the elements

group_id : int

Group number

heat_of_formation : float

Heat of formation in kJ/mol

inchi : str

International Chemical Identifier

is_monoisotopic : bool

A flag marking if the element is monoisotopic

jmol_color : str

Color of the atom as used in Jmol, in HEX, see http://jmol.sourceforge.net/jscolors/#color_U

lattice_constant : float

Lattice constant in ang

lattice_structure : str

Lattice structure code

mass : float

Relative atomic mass. Ratio of the average mass of atoms of the element to 1/12 of the mass of an atom of 12C

mendeleev_number : int

Mendeleev number

melting_point : float

Melting temperature in K

metallic_radius : float

Single-bond metallic radius or metallic radius, have been calculated by Pauling using interatomic distances and an equation relating such distances with bond number

metallic_radius_c12 : float

Metallic radius obtained by Pauling with an assumed number of nearest neighbors equal to 12

molar_heat_capacity : flaot

Molar heat capacity in J/mol K

molcas_gv_color : str

Color of an atom in HEX from MOLCAS GV http://www.molcas.org/GV/

name : str

Name in English

name_origin : str

Origin of the name

nist_webbook_url : str

URL for the NIST Chemistry WebBook

period : int

Period in periodic table

pettifor_number : int

Pettifor scale

price_per_kg : float

Price per kg in USD

proton_affinity : float

Proton affinity

series : int

Index to chemical series

sources : str

Sources of the element

specific_heat_capacity : float

Specific heat in J/g K @ 20 C

symbol : str

Chemical symbol

thermal_conductivity : float

Thermal conductivity in @/m K @25 C

uses : str

Uses of the element

vdw_radius : float

Van der Waals radius in pm from W. M. Haynes, Handbook of Chemistry and Physics 95th Edition, CRC Press, New York, 2014, ISBN-10: 1482208679, ISBN-13: 978-1482208672.

vdw_radius_bondi : float

Van der Waals radius according to Bondi in pm

vdw_radius_truhlar : float

Van der Waals radius according to Truhlar in pm

vdw_radius_rt : float

Van der Waals radius according to Rowland and Taylor in pm

vdw_radius_batsanov : float

Van der Waals radius according to Batsanov in pm

vdw_radius_dreiding : float

Van der Waals radius from the DREIDING force field in pm

vdw_radius_uff : float

Van der Waals radius from the UFF in pm

vdw_radius_mm3 : float

Van der Waals radius from MM3 in pm

oxistates : list

Oxidation states

ionenergies : dict

Ionization energies in eV

abundance_crust¶

abundance_sea¶

atomic_number¶

atomic_radius¶

atomic_radius_rahm¶

atomic_weight¶

atomic_weight_uncertainty¶

block¶

cas¶

covalent_radius_bragg¶

covalent_radius_cordero¶

covalent_radius_pyykko¶

covalent_radius_pyykko_double¶

covalent_radius_pyykko_triple¶

c6¶

c6_gb¶

cpk_color¶

density¶

description¶

dipole_polarizability¶

dipole_polarizability_unc¶

discoverers¶

discovery_location¶

discovery_year¶

electron_affinity¶

en_allen¶

en_ghosh¶

en_miedema¶

en_mullay¶

en_pauling¶

en_gunnarsson_lundqvist¶

en_robles_bartolotti¶

econf¶

evaporation_heat¶

fusion_heat¶

gas_basicity¶

geochemical_class¶

glawe_number¶

goldschmidt_class¶

group_id¶

group¶

heat_of_formation¶

is_monoisotopic¶

is_radioactive¶

jmol_color¶

lattice_constant¶

lattice_structure¶

mendeleev_number¶

metallic_radius¶

metallic_radius_c12¶

miedema_molar_volume¶

miedema_electron_density¶

molar_heat_capacity¶

molcas_gv_color¶

name¶

name_origin¶

period¶

pettifor_number¶

price_per_kg¶

proton_affinity¶

series = ColumnAssociationProxyInstance(AssociationProxy('_series', 'name'))¶

sources¶

specific_heat_capacity¶

symbol¶

thermal_conductivity¶

uses¶

vdw_radius¶

vdw_radius_alvarez¶

vdw_radius_bondi¶

vdw_radius_truhlar¶

vdw_radius_rt¶

vdw_radius_batsanov¶

vdw_radius_dreiding¶

vdw_radius_uff¶

vdw_radius_mm3¶

political_stability_of_top_producer¶

political_stability_of_top_reserve_holder¶

production_concentration¶

recycling_rate¶

relative_supply_risk¶

reserve_distribution¶

substitutability¶

top_3_producers¶

top_3_reserve_holders¶

ionic_radii¶

isotopes¶

phase_transitions¶

scattering_factors¶

screening_constants¶

init_on_load() → None[source]¶

Initialize the ElectronicConfiguration class as attribute of self

atomic_volume¶

Atomic volume in cm3/mol

specific_heat¶

Alias for specific_heat_capacity for backwards compatibility

inchi¶

International Chemical Identifier.

See: https://en.wikipedia.org/wiki/International_Chemical_Identifier

isotope(mass_number: int) → Isotope[source]¶

Return the isotope with the given atomic mass number.

Examples:

>>> from mendeleev import H
>>> H.isotopes
[<Isotope(Z=1, A=1, mass=1.00782503190(1), abundance=99.986(8))>,
    <Isotope(Z=1, A=2, mass=2.01410177784(2), abundance=0.015(8))>,
    <Isotope(Z=1, A=3, mass=3.01604928132(8), abundance=None)>,
    <Isotope(Z=1, A=4, mass=4.0264(1), abundance=None)>,
    <Isotope(Z=1, A=5, mass=5.03531(10), abundance=None)>,
    <Isotope(Z=1, A=6, mass=6.0450(3), abundance=None)>,
    <Isotope(Z=1, A=7, mass=7.053(1), abundance=None)>]
>>> H.isotope(2)
<Isotope(Z=1, A=2, mass=2.01410177784(2), abundance=0.015(8))>

property boiling_point : float | None¶

Proxy for boiling point from the PhaseTransition object.

For elements with a single allotrope return the boiling point, for elements with multiple allotropes where the boiling points are equal return the boiling point, otherwise return None.

property melting_point : float | None¶

Proxy for melting point from the PhaseTransition object.

For elements with a single allotrope return the melting point, for elements with multiple allotropes where the melting points are equal return the melting point, otherwise return None.

property nist_webbook_url : str¶

URL for the NIST Chemistry WebBook

electrons¶

Return the number of electrons.

protons¶

Return the number of protons.

mass¶

Alias for atomic_weight.

mass_str() → str[source]¶

String representation of atomic weight

covalent_radius¶

Return the default covalent radius i.e. covalent_radius_pyykko

hardness(charge: int = 0) → float | None[source]¶

Return the absolute hardness, calculated as

Parameters:¶

charge: int = 0¶

Charge of the cation for which the hardness will be calculated.

0. : Default is

\[\eta = \frac{IE - EA}{2}\]

where:

• \(IE\) is the ionization energy,

• \(EA\) is the electron affinity

softness(charge: int = 0) → float | None[source]¶

Return the absolute softness.

Parameters:¶

charge: int = 0¶

Charge of the cation for which the hardness will be calculated

\[S = \frac{1}{2\eta}\]

where :

• \(\eta\) is the absolute hardness

oxidation_states(category: str = 'main') → list[int][source]¶

Utility method for accessing oxidation states.

Parameters:¶

category : str¶

Category of oxidation state, Either - main - for main, most common, oxidataion states - extended - for less common oxidation states - all - all oxidation states

zeff(n: int = None, o: str = None, method: str = 'slater', alle: bool = False) → float | None[source]¶

Return the effective nuclear charge for (n, s)

Parameters:¶

method: str = 'slater'¶

Method to calculate the screening constant, the choices are

• slater, for Slater’s method as in Slater, J. C. (1930).

  Atomic Shielding Constants. Physical Review, 36(1), 57–64. doi:10.1103/PhysRev.36.57

• clementi for values of screening constants from Clementi, E.,

  & Raimondi, D. L. (1963). Atomic Screening Constants from SCF Functions. The Journal of Chemical Physics, 38(11), 2686. doi:10.1063/1.1733573 and Clementi, E. (1967). Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons. The Journal of Chemical Physics, 47(4), 1300. doi:10.1063/1.1712084

n: int = None¶

Principal quantum number

o: str = None¶

Orbital label, (s, p, d, …)

alle: bool = False¶

Use all the valence electrons, i.e. calculate screening for an extra electron when method=’slater’, if method=’clementi’ this option is ignored

electrophilicity() → float | None[source]¶

Calculate electrophilicity index

\[\omega = \frac{\mu}{2\eta}\]

electronegativity_scales(name: str = None) → Callable | list[str][source]¶

Available electronegativity scales

electronegativity(scale: str = 'pauling', **kwargs) → float[source]¶

Calculate the electronegativity using one of the methods

Parameters:¶

scale: str = 'pauling'¶

Name of the electronegativity scale, one of

**kwargs¶

keyword arguments that are passed to compute a specific electronegativity

electronegativity_allen() → float[source]¶

Allen’s electronegativity

electronegativity_allred_rochow(radius='covalent_radius_pyykko') → float[source]¶

Allred-Rochow’s electronegativity

electronegativity_cottrell_sutton(radius='covalent_radius_pyykko') → float[source]¶

Cottrell-Sutton’s electronegativity

electronegativity_gordy(radius='covalent_radius_pyykko') → float[source]¶

Gordy’s electronegativity

electronegativity_ghosh() → float[source]¶

Ghosh’s electronegativity

electronegativity_li_xue(charge: int = 1, radius: str = 'crystal_radius') → dict[tuple[str, str], float][source]¶

Calculate the electronegativity of an atom according to the definition of Li and Xue

Parameters:¶

charge: int = 1¶

charge of the ion

radius: str = 'crystal_radius'¶

type of radius to be used in the calculation, either crystal_radius as recommended in the paper or ionic_radius

Returns:¶

dictionary with electronegativities as values and

coordination string as keys or tuple of coordination and spin if the ion is LS or HS

Return type:¶

out (dict)

electronegativity_martynov_batsanov() → float[source]¶

Calculates the electronegativity value according to Martynov and Batsanov as the average of the ionization energies of 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

• \(I_{k}\) is the \(k\) th ionization potential.

electronegativity_mulliken(charge: int = 0) → float[source]¶

Return the absolute electronegativity (Mulliken scale).

Parameters:¶

charge: int = 0¶

charge of the ion

The value of electonegativity is calculated as:

\[\]

chi = frac{I + A}{2}

where:

• \(I\) is the ionization energy,

• \(A\) is the electron affinity

electronegativity_nagle() → float[source]¶

Nagle’s electronegativity

electronegativity_mullay() → float[source]¶

Mullay’s electronegativity

electronegativity_pauling() → float[source]¶

Pauling’s electronegativity

electronegativity_sanderson(radius: str = 'covalent_radius_pyykko') → float[source]¶

Sanderson’s electronegativity

Parameters:¶

radius: str = 'covalent_radius_pyykko'¶

radius to use in the calculation

nvalence(method: str = None) → int[source]¶

Return the number of valence electrons

oxides() → list[str][source]¶

Return a list of possible oxides based on the oxidation number

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class Group(**kwargs)[source]¶

Name of the group in the periodic table.

Parameters:¶

group_id : int

group number

symbol

(str): group symbol

name : str

group name

group_id¶

symbol¶

name¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class IonicRadius(**kwargs)[source]¶

Effective ionic radii and crystal radii in pm retrieved from [1].

Parameters:¶

atomic_number : int

Atomic number

charge : int

Charge of the ion

econf : str

Electronic configuration of the ion

coordination : str

Type of coordination

spin : str

Spin state: HS - high spin, LS - low spin

crystal_radius : float

Crystal radius in pm

ionic_radius : float

Ionic radius in pm

origin : str

Source of the data

most_reliable : bool

Most reliable value (see reference)

id¶

atomic_number¶

charge¶

econf¶

coordination¶

spin¶

crystal_radius¶

ionic_radius¶

origin¶

most_reliable¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class IonizationEnergy(**kwargs)[source]¶

Ionization energies of an element

Parameters:¶

atomic_number : int

Atomic number

ionization_energy : float

Ionization energy in eV

energy : float

alias for ionization_energy

ground_configuration : str

Ground state electronic configuration

ground_level : str

Term symbol and J value for the largest component in the calculated eigenvector of the ground level.

ground_shells : str

Ground state shells

ion_charge : int

Charge of the ion, i.e. the degree of ionization with respect to neutral atom

degree : int

Degree of ionization, equal to ion_charge + 1.

ionized_level : str

Configuration, term, and J value corresponding to the ground state of the next ion

is_semi_empirical : bool

Flag indicating that the energy is determined by interpolation, extrapolation, or other semi-empirical procedure relying on some known experimental values.

is_theoretical : bool

Flag indicating that the energy have been determined from an ab-initio calculation, or are otherwise not derived from evaluated experimental data

isoelectonic_sequence : str

Isoelectronic sequence

references : str

References

species_name : str

Name of the species

uncertainty : float

Uncertainty in the ionization energy

Data parsed from http://physics.nist.gov/cgi-bin/ASD/ie.pl on October 19, 2024.

id¶

atomic_number¶

ground_configuration¶

ground_level¶

ground_shells¶

ion_charge¶

ionization_energy¶

ionized_level¶

is_semi_empirical¶

is_theoretical¶

isoelectonic_sequence¶

references¶

species_name¶

uncertainty¶

degree¶

ion_charge + 1 provided for backwards compatibility

energy¶

Alias for ionization_energy for backwards compatibility

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class Isotope(**kwargs)[source]¶

Parameters:¶

abundance : float

Abundance of the isotope

abundance_uncertainty : float

Abundance uncertainty

atomic_number : int

Atomic number

discovery_year : int

Year the isotope was discovered

g_factor : float

Dimensionless magnetic moment

g_factor_uncertainty : float

Uncertainty for the g_factor

half_life : float

Half life time

half_life_uncertainty : float

Uncertainty for the half_life

half_life_unit : str

Unit for the half life time

is_radioactive : bool

A flag marking wheather the isotope is radioactive

mass : float

Mass of the isotope

mass_number : int

Mass number of the isotope

mass_uncertainty : float

Uncertainty of the mass value

parity : str

Parity, if present, it can be either + or -

quadrupole_moment : float

Quadrupole moment

quadrupole_moment_uncertainty : float

Uncertainty for the quadrupole_moment

spin : str

Nuclear spin

id¶

abundance¶

abundance_uncertainty¶

atomic_number¶

discovery_year¶

g_factor¶

g_factor_uncertainty¶

half_life¶

half_life_uncertainty¶

half_life_unit¶

is_radioactive¶

mass¶

mass_number¶

mass_uncertainty¶

parity¶

quadrupole_moment¶

quadrupole_moment_uncertainty¶

spin¶

element¶

decay_modes¶

is_stable¶

Flag to indicate whether the isotope is stable

property half_life_u : Quantity¶

Half life time as pint.Quantity with units

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class IsotopeDecayMode(**kwargs)[source]¶

Parameters:¶

mode : str

ASCII symbol for the decay mode

relation : str

one of =, ~, <, > marking the intensity value

intensity : float

intensity value

is_allowed_not_observed : bool

if True it means that the decay mode is energetically allowed, but not experimentally observed

is_observed_intensity_unknown : bool

if True it means that the decay mode is observed, but its intensity is not experimentally known

id¶

isotope_id¶

mode¶

relation¶

intensity¶

is_allowed_not_observed¶

is_observed_intensity_unknown¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class OxidationState(**kwargs)[source]¶

Oxidation states of an element

Parameters:¶

atomic_number : int

Atomic number

oxidation_state : int

Oxidation state

category : str

Either main or extended flag to indicate the type of oxidation state.

id¶

atomic_number¶

oxidation_state¶

category¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class PhaseTransition(**kwargs)[source]¶

Phase Transition Conditions

Parameters:¶

atomic_number : int

Atomic number

boiling_point : float

Boiling point in K

melting_point : float

Melting points in K

critical_temperature : float

Critical temperature in K

critical_pressure : float

Critical pressure in MPa

triple_point_temperature : float

Temperature in K of the triple point

triple_point_pressure : float

Pressure in kPa of the triple point

alotrope : str

Allotrope

id¶

atomic_number¶

boiling_point¶

melting_point¶

critical_temperature¶

critical_pressure¶

triple_point_temperature¶

triple_point_pressure¶

allotrope¶

is_sublimation_point¶

is_transition¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class PropertyMetadata(**kwargs)[source]¶

Metadata for properties of elements and isotopes.

Parameters:¶

annotations : str

Additional information about the property.

attribute_name : str

Name of the attribute of the ORM class.

category : str

Category of the property.

citation_keys : str

Comma separated list of citation keys. See references.bib for full bibliography.

class_name : str

Name of the ORM class.

column_name : str

Name of the column in the database.

description : str

Description of the property.

table_name : str

Name of the table in the database.

unit : str

Unit of the property.

value_origin : ValueOrigin

Origin of the value, either stored or computed.

id¶

annotations¶

attribute_name¶

category¶

citation_keys¶

class_name¶

column_name¶

description¶

table_name¶

unit¶

value_origin¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class ScatteringFactor(**kwargs)[source]¶

Atomic scattering factors

Parameters:¶

atomic_number : int

Atomic number

energy : float

Energy in eV

f1 : float

Scattering factor f1

f2 : float

Scattering factor f2

\(f_1\) and \(f_2\) are the atomic (forward) scattering factors. There are 500+ points on a uniform logarithmic mesh with points added 0.1 eV above and below “sharp” absorption edges. (Note: below 29 eV \(f_1\) is set equal to -9999.) The tabulated values of \(f_1\) contain a relativistic, energy independent, correction given by, \(Z^{*} = Z - (Z/82.5)^{2.37}\).

The atomic photoabsorption cross section, \(\mu_a\), may be readily obtained from the values of \(f_2\) using the relation,

\[\mu_a = 2 \cdot r_0 \cdot \lambda \cdot f_2\]

where \(r_0\) is the classical electron radius, and \(\lambda\) is the wavelength.

The index of refraction for a material with N atoms per unit volume is calculated by,

\[n = 1 - N \cdot r_0 \cdot \lambda^2 \cdot (f_1 + i f_2)/(2\cdot\pi).\]

These (semi-empirical) atomic scattering factors are based upon photoabsorption measurements of elements in their elemental state. The basic assumption is that condensed matter may be modeled as a collection of non-interacting atoms. This assumption is in general a good one for energies sufficiently far from absorption thresholds. In the threshold regions, the specific chemical state is important and direct experimental measurements must be made.

These tables are based on a compilation of the available experimental measurements and theoretical calculations. For many elements there is little or no published data and in such cases it was necessary to rely on theoretical calculations and interpolations across Z. In order to improve the accuracy in the future considerably more experimental measurements are needed.

id¶

atomic_number¶

energy¶

f1¶

f2¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class ScreeningConstant(**kwargs)[source]¶

Nuclear screening constants from Clementi, E., & Raimondi, D. L. (1963). Atomic Screening Constants from SCF Functions. The Journal of Chemical Physics, 38(11), 2686. doi:10.1063/1.1733573 and Clementi, E. (1967). Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons. The Journal of Chemical Physics, 47(4), 1300. doi:10.1063/1.1712084

Args::

atomic_number (int): Atomic number n (int): Principal quantum number s (str): Subshell label, (s, p, d, …) screening (float): Screening constant

id¶

atomic_number¶

n¶

s¶

screening¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.

class Series(**kwargs)[source]¶

Name of the series in the periodic table.

Parameters:¶

name : str

Name of the series

color : str

The HEX representation of a color of the series, the colors were obtained from ColorBrewer the qualitative 10-class paired colormap

id¶

name¶

color¶

__init__(**kwargs)¶

A simple constructor that allows initialization from kwargs.

Sets attributes on the constructed instance using the names and values in kwargs.

Only keys that are present as attributes of the instance’s class are allowed. These could be, for example, any mapped columns or relationships.