PDielec.Constants¶
The Constants module supplies some numerical constants.
The following are some fundamental definitions. The values were supplied from the NIST web site physics.nist.gov . They are consistent with the 2018 CODATA recommended values of physical constants
Constant name |
Value |
Comment |
|---|---|---|
hartree2ev |
27.211386245988 |
convert Hartree to eV |
speed_light_si |
299792458.0 |
Speed of light m s-1 |
planck_si |
6.62607015e-34 |
Planck’s constant J Hz-1 |
elementary_charge_si |
1.602176634e-19 |
Elementary charge, C |
electron_mass_si |
9.1093837015-31 |
Electron mass in SI units |
avogadro_si |
6.02214076e23 |
Avogadro’s number |
boltzmann_si |
1.380649E-23 |
Boltzmann’s constant J K-1 |
mu_0_si |
1.25663706212E-6 |
Vacuum permeability N A-2 |
The following are some derived constants:
Constant name |
Comment |
|---|---|
hbar_si |
h bar |
fine_structure |
Fine structure constant |
molar_gas_si |
The molar gas constant (SI) |
coulomb |
The SI unit of charge |
metre |
The SI unit of length |
angstrom |
An angstrom |
amu |
Converts 1g to atomic units of mass |
debye |
The Debye unit in SI |
d2byamuang2 |
A conversion factor to convert absorption units |
joule |
A Joule |
hertz |
A Hertz |
wavenumber |
A wavenumber (cm-1) |
strengthconv |
Convert oscillator strength to SI |
angs2bohr |
Convert angstrom to Bohr |
hartree |
1 hartree in SI units (J) |
au2GPA |
Convert pressure from au to GPa |
thz2cm1 |
Convert thz frequency to cm^-1 |
The masses of the elements are taken from: J. R. de Laeter, J. K. Boehlke, P. De Bievre, H. Hidaka, H. S. Peiser, K. J. R. Rosman and P. D. P. Taylor (2003). “Atomic weights of the elements. Review 2000 (IUPAC Technical Report)”
isotopic_masses is a dictionary of masses for each element, the key is an element name. The contents is a list of tuples, each tuple contains, three numbers: the first is the isotope, the second is its mass and the last is its percentage occurence on average.
covalent_radii is a dictionary of covalent radii taken from: Beatriz Cordero, Veronica Gomex, Ana E. Platero-Prats, Marc Reves, Jorge Echeverria, Eduard Cremades, Flavia Barragan and Santiago Alvarez (2008) Covalent Radii Revisited - Dalton Trans. (21) 2832-2838 doi:10.1039/b801115j
elemental_colours is a dictionary of an RGB list for each element
atomic_number_to_element is a dictionary which has an atomic number key and returns an element string
element_to_atomic_number a dictionary which an has an element name key and a content of the atomic number
Attributes¶
Module Contents¶
- PDielec.Constants.amu = 1822.8884868472642¶
- PDielec.Constants.angs2bohr = 1.8897261246257702¶
- PDielec.Constants.angstrom¶
- PDielec.Constants.atomic_number_to_element¶
- PDielec.Constants.au2GPa¶
- PDielec.Constants.average_masses¶
- PDielec.Constants.avogadro_si = 6.02214076e+23¶
- PDielec.Constants.bohr_si = 5.29177210903e-11¶
- PDielec.Constants.boltzmann_si = 1.380649e-23¶
- PDielec.Constants.coulomb = 6.241509074460763e+18¶
- PDielec.Constants.covalent_radii¶
- PDielec.Constants.d2byamuang2¶
- PDielec.Constants.debye¶
- PDielec.Constants.electron_mass_si = 9.1093837015e-31¶
- PDielec.Constants.element_to_atomic_number¶
- PDielec.Constants.elemental_colours¶
- PDielec.Constants.elementary_charge_si = 1.602176634e-19¶
- PDielec.Constants.epsilon_0_si = 8.854187812800385e-12¶
- PDielec.Constants.fine_structure¶
- PDielec.Constants.hartree¶
- PDielec.Constants.hartree2ev = 27.211386245988¶
- PDielec.Constants.hbar_si¶
- PDielec.Constants.hertz¶
- PDielec.Constants.isotope_masses¶
- PDielec.Constants.isotopic_masses¶
- PDielec.Constants.jmol_elemental_colours¶
- PDielec.Constants.joule¶
- PDielec.Constants.metre¶
- PDielec.Constants.molar_gas_si = 8.31446261815324¶
- PDielec.Constants.mu_0_si = 1.25663706212e-06¶
- PDielec.Constants.planck_si = 6.62607015e-34¶
- PDielec.Constants.speed_light_si = 299792458.0¶
- PDielec.Constants.strength_conv¶
- PDielec.Constants.thz2cm1 = 33.3564095198152¶
- PDielec.Constants.vesta_elemental_colours¶
- PDielec.Constants.wavenumber¶