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Update Physical Constants and Corresponding Unit Tests #2866

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91 changes: 49 additions & 42 deletions rmgpy/constants.py
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Original file line number Diff line number Diff line change
Expand Up @@ -39,26 +39,29 @@
The constants defined in this module are listed in the table below:

.. table:: Physical constants defined in the :mod:`rmgpy.constants` module

Values updated November 2025 using exact values (when available) sourced from https://arxiv.org/pdf/2409.03787

======================= =================== =========================================================== ============================================================
Symbol Constant Value Description
======================= =================== =========================================================== ============================================================
:math:`E_\mathrm{h}` :data:`E_h` :math:`4.35974434 \times 10^{-18} \ \mathrm{J}` Hartree energy
:math:`F` :data:`F` :math:`96485.3365 \ \mathrm{C/mol}` Faraday constant
:math:`G` :data:`G` :math:`6.67384 \times 10^{-11} \ \mathrm{m^3/kg \cdot s^2}` Newtonian gravitational constant
:math:`N_\mathrm{A}` :data:`Na` :math:`6.02214179 \times 10^{23} \ \mathrm{mol^{-1}}` Avogadro constant
:math:`R` :data:`R` :math:`8.314472 \ \mathrm{J/mol \cdot K}` gas law constant
:math:`a_0` :data:`a0` :math:`5.2917721092 \times 10^{-11} \ \mathrm{m}` Bohr radius
:math:`c` :data:`c` :math:`299792458 \ \mathrm{m/s}` speed of light in a vacuum
:math:`e` :data:`e` :math:`1.602176565 \times 10^{-19} \ \mathrm{C}` elementary charge
:math:`g` :data:`g` :math:`9.80665 \ \mathrm{m/s^2}` standard acceleration due to gravity
:math:`h` :data:`h` :math:`6.62606896 \times 10^{-34} \ \mathrm{J \cdot s}` Planck constant
:math:`\hbar` :data:`hbar` :math:`1.054571726 \times 10^{-34} \ \mathrm{J \cdot s}` reduced Planck constant
:math:`k_\mathrm{B}` :data:`kB` :math:`1.3806504 \times 10^{-23} \ \mathrm{J/K}` Boltzmann constant
:math:`m_\mathrm{e}` :data:`m_e` :math:`9.10938291 \times 10^{-31} \ \mathrm{kg}` electron rest mass
:math:`m_\mathrm{n}` :data:`m_n` :math:`1.674927351 \times 10^{-27} \ \mathrm{kg}` neutron rest mass
:math:`m_\mathrm{p}` :data:`m_p` :math:`1.672621777 \times 10^{-27} \ \mathrm{kg}` proton rest mass
:math:`m_\mathrm{u}` :data:`amu` :math:`1.660538921 \times 10^{-27} \ \mathrm{kg}` atomic mass unit
:math:`E_\mathrm{h}` :data:`E_h` :math:`4.3597447222060 \times 10^{-18} \ \mathrm{J}` Hartree energy
:math:`F` :data:`F` :math:`96 48533212 \ldots \ \mathrm{C/mol}` Faraday constant (exact)
:math:`G` :data:`G` :math:`6.67430 \times 10^{-11} \ \mathrm{m^3/kg \cdot s^2}` Newtonian gravitational constant
:math:`N_\mathrm{A}` :data:`Na` :math:`6.02214076 \times 10^{23} \ \mathrm{mol^{-1}}` Avogadro constant (exact)
:math:`R` :data:`R` :math:`8.314462618 \ldots \ \mathrm{J/mol \cdot K}` gas law constant (exact)
:math:`a_0` :data:`a0` :math:`5.29177210544 \ldots \times 10^{-11} \ \mathrm{m}` Bohr radius
:math:`c` :data:`c` :math:`299792458 \ \mathrm{m/s}` speed of light in a vacuum (exact)
:math:`e` :data:`e` :math:`1.602176634 \times 10^{-19} \ \mathrm{C}` elementary charge (exact)
:math:`g` :data:`g` :math:`9.80665 \ \mathrm{m/s^2}` standard acceleration due to gravity (exact)
:math:`h` :data:`h` :math:`6.62607015 \times 10^{-34} \ \mathrm{J \cdot s}` Planck constant (exact)
:math:`\hbar` :data:`hbar` :math:`1.054571817 \times 10^{-34} \ \mathrm{J \cdot s}` reduced Planck constant (exact)
:math:`k_\mathrm{B}` :data:`kB` :math:`1.380649 \times 10^{-23} \ \mathrm{J/K}` Boltzmann constant (exact)
:math:`m_\mathrm{e}` :data:`m_e` :math:`9.1093837139 \times 10^{-31} \ \mathrm{kg}` electron rest mass
:math:`m_\mathrm{n}` :data:`m_n` :math:`1.67492750056 \times 10^{-27} \ \mathrm{kg}` neutron rest mass
:math:`m_\mathrm{p}` :data:`m_p` :math:`1.67262192595 \times 10^{-27} \ \mathrm{kg}` proton rest mass
:math:`M_\mathrm{u}` :data:`M_u` :math:`1.0000000010531 \times 10^{-3} \ \mathrm{kg/mol}` molar mass constant
:math:`m_\mathrm{u}` :data:`amu` :math:`1.66053906892 \times 10^{-27} \ \mathrm{kg}` atomic mass unit
:math:`\pi` :data:`pi` :math:`3.14159 \ldots`
======================= =================== =========================================================== ============================================================

Expand All @@ -68,53 +71,57 @@

################################################################################

#: The Hartree energy :math:`E_\mathrm{h}` in :math:`\mathrm{J}`
E_h = 4.35974434e-18
#: :math:`\pi = 3.14159 \ldots`
pi = float(math.pi)

#: The Avogadro constant :math:`N_\mathrm{A}` in :math:`\mathrm{mol^{-1}}`
Na = 6.02214179e23
Na = 6.02214076e23

#: The gas law constant :math:`R` in :math:`\mathrm{J/mol \cdot K}`
R = 8.314472

#: The Bohr radius :math:`a_0` in :math:`\mathrm{m}`
a0 = 5.2917721092e-11
#: The Avogadro constant :math:`N_\mathrm{A}` in :math:`\mathrm{mol^{-1}}`
Mu = 1.0000000010531e-3

#: The atomic mass unit in :math:`\mathrm{kg}`
amu = 1.660538921e-27
#: The Boltzmann constant :math:`k_\mathrm{B}` in :math:`\mathrm{J/K}`
kB = 1.380649e-23

#: The speed of light in a vacuum :math:`c` in :math:`\mathrm{m/s}`
c = 299792458

#: The elementary charge :math:`e` in :math:`\mathrm{C}`
e = 1.602176565e-19
e = 1.602176634e-19

#: The Planck constant :math:`h` in :math:`\mathrm{J \cdot s}`
h = 6.62606896e-34
h = 6.62607015e-34

#: The reduced Planck constant :math:`\hbar` in :math:`\mathrm{J \cdot s}`
hbar = 1.054571726e-34
hbar = h / (2 * pi)

#: The Boltzmann constant :math:`k_\mathrm{B}` in :math:`\mathrm{J/K}`
kB = 1.3806504e-23
#: The gas law constant :math:`R` in :math:`\mathrm{J/mol \cdot K}`
R = kB * Na

#: Vacuum permittivity
epsilon_0 = 8.8541878188e-12

#: The Bohr radius :math:`a_0` in :math:`\mathrm{m}`
a0 = 5.29177210544e-11

#: The Hartree energy :math:`E_\mathrm{h}` in :math:`\mathrm{J}`
E_h = e**2 / (4 * pi * epsilon_0 * a0)

#: Faradays Constant F in C/mol
F = Na * e

#: The atomic mass unit in :math:`\mathrm{kg}`
amu = Mu / Na

#: The mass of an electron :math:`m_\mathrm{e}` in :math:`\mathrm{kg}`
m_e = 9.10938291e-31
m_e = 9.1093837139e-31

#: The mass of a neutron :math:`m_\mathrm{n}` in :math:`\mathrm{kg}`
m_n = 1.674927351e-27
m_n = 1.67492750056e-27

#: The mass of a proton :math:`m_\mathrm{p}` in :math:`\mathrm{kg}`
m_p = 1.672621777e-27

#: :math:`\pi = 3.14159 \ldots`
pi = float(math.pi)
m_p = 1.67262192595e-27

#: Faradays Constant F in C/mol
F = 96485.3321233100184

#: Vacuum permittivity
epsilon_0 = 8.8541878128

################################################################################

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