pyef.constants

Physical constants and atomic data for pyEF package.

This module contains all physical constants, unit conversions, and atomic property dictionaries used throughout the pyEF package. Centralizing these values ensures consistency and maintainability.

Physical Constants

All constants are in SI units unless otherwise specified.

Atomic Data

• PERIODIC_TABLE: Element symbols mapped to atomic numbers

• ATOMIC_MASS_DICT: Element properties (mass, atomic number, covalent radius, valence)

• VDW_RADII_DICT: Van der Waals radii for elements

Sources:

• Physical constants: NIST, CODATA

• Atomic masses: molsimplify, http://www.webelements.com/

• VDW radii: https://periodictable.com/Properties/A/VanDerWaalsRadius.v.html

Module Contents

COULOMB_CONSTANT = 8987551000.0

ANGSTROM_TO_M = 1e-10

BOHR_TO_M = 5.291772109e-11

BOHR_TO_ANGSTROM = 0.529177210903

ELEMENTARY_CHARGE = 1.6023e-19

VM_TO_VA = 1e-10

PERIODIC_TABLE

ATOMIC_MASS_DICT

VDW_RADII_DICT