`chemistry_tools.elements`¶

Table of Contents

Note

This module has the following additional requirements:

domdf_python_tools>=0.2.6
memoized-property>=1.0.3

These can be installed as follows:

$ python -m pip install chemistry_tools[elements]

Properties of the chemical elements.

Each chemical element is represented as an object instance. Physicochemical and descriptive properties of the elements are stored as instance attributes.

Originally created by Christoph Gohlke <https://www.lfd.uci.edu/~gohlke/>`_ Licensed under the BSD 3-Clause license

References ¶

https://www.nist.gov/pml/ atomic-weights-and-isotopic-compositions-relative-atomic-masses
https://en.wikipedia.org/wiki/{element.name}

Examples ¶

>>> from chemistry_tools.elements import ELEMENTS
>>> ele = ELEMENTS['C']
>>> ele.number
6
>>> ele.symbol
'C'
>>> ele.name
'Carbon'
>>> ele.description[:21]
'Carbon is a member of'
>>> ele.eleconfig
'[He] 2s2 2p2'
>>> ele.eleconfig_dict
{(1, 's'): 2, (2, 's'): 2, (2, 'p'): 2}
>>> str(ELEMENTS[6])
'Carbon'
>>> len(ELEMENTS)
109
>>> sum(ele.mass for ele in ELEMENTS)
14693.181589001004
>>> for ele in ELEMENTS:
...     ele.validate()
...     ele = eval(repr(ele))

class chemistry_tools.elements.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]¶

Chemical element.

number : int: Atomic number.
symbol : str of length 1 or 2: Chemical symbol.
name : str: Name in English.
group : int: Group in periodic table.
period : int: Period in periodic table.
block : int: Block in periodic table.
series : int: Index to chemical series.
protons : int: Number of protons.
neutrons : int: Number of neutrons in the most abundant naturally occurring stable. isotope
nominalmass : int: Mass number of the most abundant naturally occurring stable isotope.
electrons : int: Number of electrons.
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.
exactmass : float: Relative atomic mass calculated from the isotopic composition.
eleneg : float: Electronegativity (Pauling scale).
covrad : float: Covalent radius in Angstrom.
atmrad :: Atomic radius in Angstrom.
vdwrad : float: Van der Waals radius in Angstrom.
tboil : float: Boiling temperature in K.
tmelt : float: Melting temperature in K.
density : float: Density at 295K in g/cm3 respectively g/L.
oxistates : str: Oxidation states.
eleaffin : float: Electron affinity in eV.
eleconfig : str: Ground state electron configuration.
eleconfig_dict : dict: Ground state electron configuration (shell, subshell): electrons.
eleshells : int: Number of electrons per shell.
ionenergy : tuple: Ionization energies in eV
isotopes : dict: Isotopic composition. keys: isotope mass number values: Isotope(relative atomic mass, abundance)

atmrad¶

block¶

covrad¶

density¶

description¶

eleaffin¶

eleconfig¶

eleconfig_dict¶: Return electron configuration as dict.

electrons¶

eleneg¶

eleshells¶: Return number of electrons in shell as tuple.

exactmass¶: Return relative atomic mass calculated from isotopic composition.

group¶

ionenergy¶

isotopes¶

mass¶

molecular_weight¶

name¶

neutrons¶: Return number neutrons in most abundant natural stable isotope.

nominalmass¶: Return mass number of most abundant natural stable isotope.

number¶

oxistates¶

period¶

protons¶

series¶

symbol¶

tboil¶

tmelt¶

validate()[source]¶: Check consistency of data. Raise Error on failure.

vdwrad¶

class chemistry_tools.elements.Isotope(mass=0.0, abundance=1.0, massnumber=0)[source]¶

Isotope massnumber, relative atomic mass, and abundance.

abundance¶

mass¶

massnumber¶

`classes`¶

class chemistry_tools.elements.classes.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]¶

Chemical element.

number : int: Atomic number.
symbol : str of length 1 or 2: Chemical symbol.
name : str: Name in English.
group : int: Group in periodic table.
period : int: Period in periodic table.
block : int: Block in periodic table.
series : int: Index to chemical series.
protons : int: Number of protons.
neutrons : int: Number of neutrons in the most abundant naturally occurring stable. isotope
nominalmass : int: Mass number of the most abundant naturally occurring stable isotope.
electrons : int: Number of electrons.
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.
exactmass : float: Relative atomic mass calculated from the isotopic composition.
eleneg : float: Electronegativity (Pauling scale).
covrad : float: Covalent radius in Angstrom.
atmrad :: Atomic radius in Angstrom.
vdwrad : float: Van der Waals radius in Angstrom.
tboil : float: Boiling temperature in K.
tmelt : float: Melting temperature in K.
density : float: Density at 295K in g/cm3 respectively g/L.
oxistates : str: Oxidation states.
eleaffin : float: Electron affinity in eV.
eleconfig : str: Ground state electron configuration.
eleconfig_dict : dict: Ground state electron configuration (shell, subshell): electrons.
eleshells : int: Number of electrons per shell.
ionenergy : tuple: Ionization energies in eV
isotopes : dict: Isotopic composition. keys: isotope mass number values: Isotope(relative atomic mass, abundance)

atmrad¶

block¶

covrad¶

density¶

description¶

eleaffin¶

eleconfig¶

eleconfig_dict¶: Return electron configuration as dict.

electrons¶

eleneg¶

eleshells¶: Return number of electrons in shell as tuple.

exactmass¶: Return relative atomic mass calculated from isotopic composition.

group¶

ionenergy¶

isotopes¶

mass¶

molecular_weight¶

name¶

neutrons¶: Return number neutrons in most abundant natural stable isotope.

nominalmass¶: Return mass number of most abundant natural stable isotope.

number¶

oxistates¶

period¶

protons¶

series¶

symbol¶

tboil¶

tmelt¶

validate()[source]¶: Check consistency of data. Raise Error on failure.

vdwrad¶

class chemistry_tools.elements.classes.Elements(*elements)[source]¶

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

add_alternate_spelling(element, spelling)[source]¶

lower_names¶

names¶

split_isotope[source]¶

symbols¶

class chemistry_tools.elements.classes.HeavyHydrogen(*args, **kwargs)[source]¶

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

Chemical element.

number : int Atomic number. symbol : str of length 1 or 2 Chemical symbol. name : str Name in English. group : int Group in periodic table. period : int Period in periodic table. block : int Block in periodic table. series : int Index to chemical series. protons : int Number of protons. neutrons : int Number of neutrons in the most abundant naturally occurring stable. isotope nominalmass : int Mass number of the most abundant naturally occurring stable isotope. electrons : int Number of electrons. 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. exactmass : float Relative atomic mass calculated from the isotopic composition. eleneg : float Electronegativity (Pauling scale). covrad : float Covalent radius in Angstrom. atmrad : Atomic radius in Angstrom. vdwrad : float Van der Waals radius in Angstrom. tboil : float Boiling temperature in K. tmelt : float Melting temperature in K. density : float Density at 295K in g/cm3 respectively g/L. oxistates : str Oxidation states. eleaffin : float Electron affinity in eV. eleconfig : str Ground state electron configuration. eleconfig_dict : dict Ground state electron configuration (shell, subshell): electrons. eleshells : int Number of electrons per shell. ionenergy : tuple Ionization energies in eV isotopes : dict Isotopic composition. keys: isotope mass number values: Isotope(relative atomic mass, abundance)

as_isotope¶

Return the isotope in H[X] format

Return type:	str

nominalmass¶: Return mass number of most abundant natural stable isotope.

class chemistry_tools.elements.classes.Isotope(mass=0.0, abundance=1.0, massnumber=0)[source]¶

Isotope massnumber, relative atomic mass, and abundance.

abundance¶

mass¶

massnumber¶

`actinides`¶

Actinides (or actinoids) in the Periodid Table

Elements ¶

chemistry_tools.elements.actinides.Ac¶: chemistry_tools.elements.actinides.Ac

`chemistry_tools.elements`¶

References ¶

Examples ¶

`classes`¶

`actinides`¶

Elements ¶

`alkali_metals`¶

`alkaline_earth_metals`¶

`chalcogens`¶

`halogens`¶

`lanthanides`¶

`noble_gases`¶

`pnictogens`¶

`tetrels`¶

`transition_metals`¶

`triels`¶