rmgpy.molecule.Element

class rmgpy.molecule.Element(number, symbol, name, mass, isotope=-1, chemkinName=None)

A chemical element. The attributes are:

Attribute Type Description
number int The atomic number of the element
symbol str The symbol used for the element
name str The IUPAC name of the element
mass float The mass of the element in kg/mol
covRadius float Covalent bond radius in Angstrom
isotope int The isotope integer of the element
chemkinName str The chemkin compatible representation of the element

This class is specifically for properties that all atoms of the same element share. Ideally there is only one instance of this class for each element.

chemkinName

chemkinName – str

covRadius

covRadius – ‘float’

isotope

isotope – ‘int’

mass

mass – ‘float’

name

name – str

number

number – ‘int’

symbol

symbol – str

rmgpy.molecule.getElement(value, int isotope=-1) → Element

Return the Element object corresponding to the given parameter value. If an integer is provided, the value is treated as the atomic number. If a string is provided, the value is treated as the symbol. An ElementError is raised if no matching element is found.