“Hartree”的意思、由来-开放百科全书

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Hartree

释义

Other relationships
References

The hartree (symbol: E_h or Ha), also known as the Hartree energy, is the atomic unit of energy, named after the British physicist Douglas Hartree. It is defined as

2R_∞hc, where R_∞ is the Rydberg constant, h is the Planck constant and c is the speed of light.

The 2014 CODATA recommended value is E_h = {{nowrap|4.359 744 650(54){{e|−18}} J}} = {{nowrap|27.211 386 02(17) eV}}.^[1]

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.

Other relationships

= 2 Ry

≜ {{val|27.21138602|(17)|ul=eV}}

≜ {{val|4.359744650e-18|(54)|ul=J}}

≜ {{val|4.359744650e-11|(54)|ul=erg}}

≜ {{val|2625.499638|(65)|ul=kJ/mol}}

≜ {{val|627.509474|(15)|ul=kcal/mol}}

≜ {{val|219474.6313702|(13)|ul=cm-1}}

≜ {{val|6579.683920711|(39)|ul=THz}}

≜ {{val|315775.13|(18)|ul=K}}

where:

ħ is the reduced Planck constant,

m_e 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).^[2]

References

1. ^[https://zenodo.org/record/22826#.WCbVVO0oA_s]
2. ^ Tsuneya Ando, Alan B. Fowler, and Frank Stern Rev. Mod. Phys. 54, 437 (1982)

2 : Units of energy|Physical constants

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