The hartree (symbol: ''E''
h or Ha), also known as the Hartree energy, is the
unit
Unit may refer to:
Arts and entertainment
* UNIT, a fictional military organization in the science fiction television series ''Doctor Who''
* Unit of action, a discrete piece of action (or beat) in a theatrical presentation
Music
* ''Unit'' (a ...
of
energy
In physics, energy (from Ancient Greek: ἐνέργεια, ''enérgeia'', “activity”) is the quantitative property that is transferred to a body or to a physical system, recognizable in the performance of work and in the form of hea ...
in the
Hartree atomic units
The Hartree atomic units are a system of natural units of measurement which is especially convenient for atomic physics and computational chemistry calculations. They are named after the physicist Douglas Hartree. By definition, the following four ...
system, named after the British physicist
Douglas Hartree
Douglas Rayner Hartree (27 March 1897 – 12 February 1958) was an English mathematician and physicist most famous for the development of numerical analysis and its application to the Hartree–Fock equations of atomic physics and the ...
. Its
CODATA recommended value is =
The hartree energy is approximately the
electric potential energy of the
hydrogen
Hydrogen is the chemical element with the symbol H and atomic number 1. Hydrogen is the lightest element. At standard conditions hydrogen is a gas of diatomic molecules having the formula . It is colorless, odorless, tasteless, non-toxic ...
atom
Every atom is composed of a nucleus and one or more electrons bound to the nucleus. The nucleus is made of one or more protons and a number of neutrons. Only the most common variety of hydrogen has no neutrons.
Every solid, liquid, gas, ...
in its
ground state and, by the
virial theorem
In mechanics, the virial theorem provides a general equation that relates the average over time of the total kinetic energy of a stable system of discrete particles, bound by potential forces, with that of the total potential energy of the system. ...
, approximately twice its
ionization energy; the relationships are not exact because of the finite
mass
Mass is an intrinsic property of a body. It was traditionally believed to be related to the quantity of matter in a physical body, until the discovery of the atom and particle physics. It was found that different atoms and different eleme ...
of the
nucleus
Nucleus ( : nuclei) is a Latin word for the seed inside a fruit. It most often refers to:
*Atomic nucleus, the very dense central region of an atom
* Cell nucleus, a central organelle of a eukaryotic cell, containing most of the cell's DNA
Nucl ...
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
In physics, an electronvolt (symbol eV, also written electron-volt and electron volt) is the measure of an amount of kinetic energy gained by a single electron accelerating from rest through an electric potential difference of one volt in vacuum ...
(eV) or the
reciprocal centimetre (cm
−1) are much more widely used.
Other relationships
:
::= 2
Ry = 2
''R''∞''hc''
::≜
::≜
::≜
::≜
::≜
::≜
::≜
::≜
where:
*''ħ'' is the
reduced Planck constant
The Planck constant, or Planck's constant, is a fundamental physical constant of foundational importance in quantum mechanics. The constant gives the relationship between the energy of a photon and its frequency, and by the mass-energy equivalen ...
,
*''m''
e is the
electron
The electron ( or ) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family,
and are generally thought to be elementary particles because they have no ...
rest mass
The invariant mass, rest mass, intrinsic mass, proper mass, or in the case of bound systems simply mass, is the portion of the total mass of an object or system of objects that is independent of the overall motion of the system. More precisely, i ...
,
*''e'' is the
elementary charge,
*''a''
0 is the
Bohr radius
The Bohr radius (''a''0) is a physical constant, approximately equal to the most probable distance between the nucleus and the electron in a hydrogen atom in its ground state. It is named after Niels Bohr, due to its role in the Bohr model of an ...
,
*''ε''
0 is the
electric constant
Vacuum permittivity, commonly denoted (pronounced "epsilon nought" or "epsilon zero"), is the value of the absolute dielectric permittivity of classical vacuum. It may also be referred to as the permittivity of free space, the electric const ...
,
*''c'' is the
speed of light
The speed of light in vacuum, commonly denoted , is a universal physical constant that is important in many areas of physics. The speed of light is exactly equal to ). According to the special theory of relativity, is the upper limit ...
in vacuum, and
*''α'' is the
fine-structure constant
In physics, the fine-structure constant, also known as the Sommerfeld constant, commonly denoted by (the Greek letter ''alpha''), is a fundamental physical constant which quantifies the strength of the electromagnetic interaction between el ...
.
Note that since the
Bohr radius
The Bohr radius (''a''0) is a physical constant, approximately equal to the most probable distance between the nucleus and the electron in a hydrogen atom in its ground state. It is named after Niels Bohr, due to its role in the Bohr model of an ...
is defined as one may write the Hartree energy as
in
Gaussian units
Gaussian units constitute a metric system of physical units. This system is the most common of the several electromagnetic unit systems based on cgs (centimetre–gram–second) units. It is also called the Gaussian unit system, Gaussian-cgs uni ...
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).
[ Tsuneya Ando, Alan B. Fowler, and Frank Stern Rev. Mod. Phys. 54, 437 (1982) ]
References
{{reflist
Units of energy
Physical constants