Are you an EPFL student looking for a semester project?
Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.
Concept
Hartree
Summary
The hartree (symbol: Eh or Ha), also known as the Hartree energy, is the unit of energy in the Hartree atomic units system, named after the British physicist Douglas Hartree. Its CODATA recommended value is =
The hartree energy is approximately the electric potential energy of the hydrogen atom in its ground state and, by the virial theorem, approximately twice its ionization energy; the relationships are not exact because of the finite mass of the nucleus of the hydrogen atom and relativistic corrections.
The hartree is usually used as a unit of energy in atomic physics and computational chemistry: for experimental measurements at the atomic scale, the electronvolt (eV) or the reciprocal centimetre (cm−1) are much more widely used.
= 2 Ry = 2 R∞hc
≜ 27.211386245988eV
≜ 4.3597447222071e-18J
≜ 4.3597447222071e-11erg
≜ 2625.4996394799kJ/mol
≜ 627.5094740631kcal/mol
≜ 219474.63136320cm-1
≜ 6579.683920502THz
≜ 315775.02480407K
where:
ħ is the reduced Planck constant,
me is the electron rest mass,
e is the elementary charge,
a0 is the Bohr radius,
ε0 is the electric constant,
c is the speed of light in vacuum, and
α is the fine-structure constant.
Note that since the Bohr radius is defined as , one may write the Hartree energy as in Gaussian units where .
Effective hartree units are used in semiconductor physics where is replaced by and is the static dielectric constant. Also, the electron mass is replaced by the effective band mass . The effective hartree in semiconductors becomes small enough to be measured in millielectronvolts (meV).
Official source
About this result
This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.