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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
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