Constants
Physical constants and periodic table from NIST CODATA 2022 and PubChem. All values must have a reference to their source.
References
- https://physics.nist.gov/cuu/Constants/Table/allascii.txt
- PubChem periodic table JSON: https://pubchem.ncbi.nlm.nih.gov/periodic-table/
module-attribute
¶
BOHR_TO_ANGSTROM = 0.529177210544
Conversion factor from Bohr to Angstrom.
module-attribute
¶
ANGSTROM_TO_BOHR = 1 / BOHR_TO_ANGSTROM
Conversion factor from Angstrom to Bohr.
module-attribute
¶
HARTREE_TO_JOULE = 4.359744722206e-18
Conversion factor from Hartree to Joule.
module-attribute
¶
KCAL_TO_JOULE = 4184.0
Conversion factor from kilocalorie to Joule. Using kcal(th) as Therochemical calorie is the unit used in quantum chemistry.
module-attribute
¶
HARTREE_TO_KCAL_PER_MOL = (
HARTREE_TO_JOULE / KCAL_TO_JOULE * AVOGADRO_NUMBER
)
Conversion factor from Hartree to kcal/mol.
module-attribute
¶
BOLTZMANN_CONSTANT = 1.380649e-23
Boltzmann constant in J/K. https://physics.nist.gov/cuu/Constants/Table/allascii.txt
module-attribute
¶
periodic_table = from_pubchem()
Periodic table data from PubChem.
Attributes:
| Name | Type | Description |
|---|---|---|
data_source |
str
|
Data source. |
data_url |
str
|
Data URL. |
Example
>>> from qcio.constnats import periodic_table as pt
>>> pt.Ni
Atom(symbol='Ni', number=28, name='Nickel', mass=58.6934, group=10, period=4, block='d', electron_config='[Ar] 3d8 4s2')
>>> pt.group(1)
[Atom(symbol='H', number=1, name='Hydrogen', mass=1.00784, group=1, period=1, block='s', electron_config='1s1'),
Atom(symbol='Li', number=3, name='Lithium', mass=6.94, group=1, period=2, block='s', electron_config='[He] 2s1'),
Atom(symbol='Na', number=11, name='Sodium', mass=22.98976928, group=1, period=3, block='s', electron_config='[Ne] 3s1'),
Atom(symbol='K', number=19, name='Potassium', mass=39.0983, group=1, period=4, block='s', electron_config='[Ar] 4s1'),
Atom(symbol='Rb', number=37, name='Rubidium', mass=85.4678, group=1, period=5, block='s', electron_config='[Kr] 5s1'),
Atom(symbol='Cs', number=55, name='Cesium', mass=132.90545196, group=1, period=6, block='s', electron_config='[Xe] 6s1'),
Atom(symbol='Fr', number=87, name='Francium', mass=223.0, group=1, period=7, block='s', electron_config='[Rn] 7s1')]