`classes`

Provides classes to model period table elements.

Classes:

`Element`(number, symbol, name[, group, …])	Chemical element.
`Elements`(*elements)	Ordered dict of Elements with lookup by number, symbol, and name.
`HeavyHydrogen`(number, symbol, name[, group, …])	Subclass of `Element` to handle the Heavy Hydrogen isotopes Deuterium and Tritium.
`Isotope`([mass, abundance, massnumber])	Isotope massnumber, relative atomic mass, and abundance.

Data:

IsotopeDict

Type alias for isotope dictionaries.

class Element(number, symbol, name, group=0, period=0, block='', series=0, mass=0.0, eleneg=0.0, eleaffin=0.0, covrad=0.0, atmrad=0.0, vdwrad=0.0, tboil=0.0, tmelt=0.0, density=0.0, eleconfig='', oxistates='', ionenergy=None, isotopes=None, description='')[source]

Bases: Dictable

Chemical element.

Parameters

number (int) – The atomic number of the element.
symbol (str) – The chemical symbol of the element.
name (str) – The name of the element in English.
group (int) – The number of electrons in the element. Default 0.
period (int) – The number of protons in the element. Default 0.
block (str) – The group of the element in the periodic table. Default ''.
series (int) – The Period of the element in the periodic table. Default 0.
mass (float) – The relative atomic mass. Default 0.0.
eleneg (float) – The Electronegativity (Pauling scale). Default 0.0.
eleaffin (float) – The electron affinity in eV. Default 0.0.
covrad (float) – The Covalent radius in Angstrom. Default 0.0.
atmrad (float) – The Atomic radius in Angstrom. Default 0.0.
vdwrad (float) – The Van der Waals radius in Angstrom. Default 0.0.
tboil (float) – The boiling temperature in K. Default 0.0.
tmelt (float) – The melting temperature in K. Default 0.0.
density (float) – The density at 295K in g/cm³ respectively g/L. Default 0.0.
eleconfig (str) – The Ground state electron configuration. Default ''.
oxistates (str) – The oxidation states. Default ''.
ionenergy (Optional[Tuple]) – The ionization energies in eV. Default None.
isotopes (Optional[Dict[int, Union[Isotope, Tuple[float, float]]]]) – The Isotopic composition. A mapping of isotope mass numbers to Isotope objects. Default None.
description (str) – A description of the element. Default ''.

Methods:

`__repr__`()	Return a string representation of the `Element`.
`__str__`()	Return `str(self)`.
`validate`()	Check consistency of the data.

Attributes:

`atmrad`	The Atomic radius in Angstrom.
`block`	The Block of the element in the periodic table.
`covrad`	The Covalent radius in Angstrom.
`density`	The density at 295K in g/cm³ respectively g/L.
`description`	A description of the element.
`eleaffin`	The electron affinity in eV.
`eleconfig`	The Ground state electron configuration.
`eleconfig_dict`	The ground state electron configuration.
`electrons`	The number of electrons in the element.
`eleneg`	The Electronegativity (Pauling scale).
`eleshells`	The number of electrons per shell as tuple.
`exactmass`	The relative atomic mass calculated from the isotopic composition.
`group`	The group of the element in the periodic table.
`ionenergy`	The ionization energies in `eV`.
`isotopes`	The Isotopic composition.
`mass`	The relative atomic mass.
`molecular_weight`	The relative atomic mass.
`name`	The name of the element in English.
`neutrons`	The number of neutrons in the most abundant natural stable isotope.
`nominalmass`	The mass number of the most abundant natural stable isotope.
`number`	The atomic number of the element.
`oxistates`	The oxidation states.
`period`	The Period of the element in the periodic table.
`protons`	The number of protons in the element.
`series`	Index to chemical series.
`symbol`	The chemical symbol of the element.
`tboil`	The boiling temperature in K.
`tmelt`	The melting temperature in K.
`vdwrad`	The Van der Waals radius in Angstrom.

__repr__()[source]

Return a string representation of the Element.

Return type: str

__str__()[source]

Return str(self).

Return type: str

property atmrad

The Atomic radius in Angstrom.

Return type: float

property block

The Block of the element in the periodic table.

Return type: str

property covrad

The Covalent radius in Angstrom.

Return type: float

property density

The density at 295K in g/cm³ respectively g/L.

Return type: float

property description

A description of the element.

Return type: str

property eleaffin

The electron affinity in eV.

Return type: float

property eleconfig

The Ground state electron configuration.

Return type: str

property eleconfig_dict

The ground state electron configuration.

Mapping of Tuple(shell, subshell): electrons.

Return type: Dict[Tuple, int]

property electrons

The number of electrons in the element.

Return type: int

property eleneg

The Electronegativity (Pauling scale).

Return type: float

property eleshells

The number of electrons per shell as tuple.

Return type: Tuple[int, …]

property exactmass

The relative atomic mass calculated from the isotopic composition.

Return type: float

property group

The group of the element in the periodic table.

Return type: int

property ionenergy

The ionization energies in eV.

Return type: Tuple

property isotopes

The Isotopic composition.

keys: isotope mass number
values: Isotope(relative atomic mass, abundance)

Return type: Dict[int, Isotope]

property mass

The relative atomic mass.

Ratio of the average mass of atoms.

Return type: float

property molecular_weight

The relative atomic mass.

Ratio of the average mass of atoms.

Return type: float

property name

The name of the element in English.

Return type: str

property neutrons

The number of neutrons in the most abundant natural stable isotope.

Return type: int

property nominalmass

The mass number of the most abundant natural stable isotope.

Return type: int

property number

The atomic number of the element.

Return type: int

property oxistates

The oxidation states.

Return type: str

property period

The Period of the element in the periodic table.

Return type: int

property protons

The number of protons in the element.

Return type: int

property series

Index to chemical series.

Return type: int

property symbol

The chemical symbol of the element.

Return type: str

property tboil

The boiling temperature in K.

Return type: float

property tmelt

The melting temperature in K.

Return type: float

validate()[source]

Check consistency of the data.

Raises: ValueError – If there are any validation issues.

property vdwrad

The Van der Waals radius in Angstrom.

Return type: float

class Elements(*elements)[source]

Bases: Iterable[Element]

Ordered dict of Elements with lookup by number, symbol, and name.

Parameters: *elements (Element) – The elements to add to the dictionary.

Methods:

`__contains__`(item)	Return `key in self`.
`__getitem__`(key)	Return `self[key]`.
`__iter__`()	Returns an iterator over the elements, in order.
`__len__`()	Returns the number of elements.
`__repr__`()	Return a string representation of the `Elements`.
`__str__`()	Return `str(self)`.
`add_alternate_spelling`(element, spelling)	Adds an alternate spelling for an element.
`split_isotope`(string)	Returns the symbol and mass number for the isotope represented by `string`.

Attributes:

`lower_names`	The names of the elements, all in lowercase.
`names`	The names of the elements.
`symbols`	The symbols of the elements.

__contains__(item)[source]

Return key in self.

Return type: bool

__getitem__(key)[source]

Return self[key].

Parameters

key – If a string, return the Element with that name or symbol. If a number, return the element with that atomic number.

Overloads

__getitem__(key: slice) -> List[Element]
__getitem__(key: Union[str, int, float] ) -> Element

__iter__()[source]

Returns an iterator over the elements, in order.

Return type: Iterator[Element]

__len__()[source]

Returns the number of elements.

Return type: int

__repr__()[source]

Return a string representation of the Elements.

Return type: str

__str__()[source]

Return str(self).

Return type: str

add_alternate_spelling(element, spelling)[source]

Adds an alternate spelling for an element.

Parameters

element (Element)
spelling (str)

property lower_names

The names of the elements, all in lowercase.

Return type: List[str]

property names

The names of the elements.

Return type: List[str]

split_isotope(string)[source]

Returns the symbol and mass number for the isotope represented by string.

Valid isotopes include '[C12]', 'C[12]' and '[12C]'.

Parameters: string (str)
Return type: Tuple[str, int]
Returns: Tuple representing the element and the isotope number.

property symbols

The symbols of the elements.

Return type: List[str]

class HeavyHydrogen(number, symbol, name, group=0, period=0, block='', series=0, mass=0.0, eleneg=0.0, eleaffin=0.0, covrad=0.0, atmrad=0.0, vdwrad=0.0, tboil=0.0, tmelt=0.0, density=0.0, eleconfig='', oxistates='', ionenergy=None, isotopes=None, description='')[source]

Bases: Element

Subclass of Element to handle the Heavy Hydrogen isotopes Deuterium and Tritium.

Chemical element.

Parameters

number (int) – The atomic number of the element.
symbol (str) – The chemical symbol of the element.
name (str) – The name of the element in English.
group (int) – The number of electrons in the element. Default 0.
period (int) – The number of protons in the element. Default 0.
block (str) – The group of the element in the periodic table. Default ''.
series (int) – The Period of the element in the periodic table. Default 0.
mass (float) – The relative atomic mass. Default 0.0.
eleneg (float) – The Electronegativity (Pauling scale). Default 0.0.
eleaffin (float) – The electron affinity in eV. Default 0.0.
covrad (float) – The Covalent radius in Angstrom. Default 0.0.
atmrad (float) – The Atomic radius in Angstrom. Default 0.0.
vdwrad (float) – The Van der Waals radius in Angstrom. Default 0.0.
tboil (float) – The boiling temperature in K. Default 0.0.
tmelt (float) – The melting temperature in K. Default 0.0.
density (float) – The density at 295K in g/cm³ respectively g/L. Default 0.0.
eleconfig (str) – The Ground state electron configuration. Default ''.
oxistates (str) – The oxidation states. Default ''.
ionenergy (Optional[Tuple]) – The ionization energies in eV. Default None.
isotopes (Optional[Dict[int, Union[Isotope, Tuple[float, float]]]]) – The Isotopic composition. A mapping of isotope mass numbers to Isotope objects. Default None.
description (str) – A description of the element. Default ''.

Attributes:

`as_isotope`	Return the isotope in `H[X]` format.
`nominalmass`	Return mass number of most abundant natural stable isotope.

property as_isotope

Return the isotope in H[X] format.

Return type: str

property nominalmass

Return mass number of most abundant natural stable isotope.

Return type: int

class Isotope(mass=0.0, abundance=1.0, massnumber=0)[source]

Bases: Dictable

Isotope massnumber, relative atomic mass, and abundance.

Parameters

mass (float) – The mass of the isotope. Default 0.0.
abundance (float) – The natural abundance of the isotope. Default 1.0.
massnumber (int) – The mass number of the isotope. Default 0.

Methods:

`__repr__`()	Return a string representation of the `Isotope`.
`__str__`()	Return `str(self)`.

Attributes:

`abundance`	The natural abundance of the isotope.
`mass`	The mass of the isotope.
`massnumber`	The mass number of the isotope.

__repr__()[source]

Return a string representation of the Isotope.

Return type: str

__str__()[source]

Return str(self).

Return type: str

property abundance

The natural abundance of the isotope.

Return type: float

property mass

The mass of the isotope.

Return type: float

property massnumber

The mass number of the isotope.

Return type: int

IsotopeDict

Type alias for isotope dictionaries.

Alias of Dict[int, Union[Isotope, Tuple[float, float]]]

classes

`classes`