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The atomic units are a system of natural units of measurement that is especially convenient for calculations in atomic physics and related scientific fields, such as computational chemistry and atomic spectroscopy. They were originally suggested and named by the physicist Douglas Hartree. [1]
The atomic units were first proposed by Douglas Hartree and are designed to simplify atomic and molecular physics and chemistry, especially the hydrogen atom. [ 18 ] : 349 For example, in atomic units, in the Bohr model of the hydrogen atom an electron in the ground state has orbital radius, orbital velocity and so on with particularly simple ...
Quantities, Units and Symbols in Physical Chemistry, also known as the Green Book, is a compilation of terms and symbols widely used in the field of physical chemistry. It also includes a table of physical constants , tables listing the properties of elementary particles , chemical elements , and nuclides , and information about conversion ...
Just as atomic units are given in terms of the atomic mass unit (approximately the proton mass), the physically appropriate unit of length here is the Bohr radius, which is the radius of a hydrogen atom. The Bohr radius is consequently known as the "atomic unit of length". It is often denoted by a 0 and is approximately 53 pm. Hence, the values ...
Nevertheless, the Bohr radius formula remains central in atomic physics calculations, due to its simple relationship with fundamental constants (this is why it is defined using the true electron mass rather than the reduced mass, as mentioned above). As such, it became the unit of length in atomic units.
The atomic mass (ma or m) is the mass of an atom. Although the SI unit of mass is the kilogram (symbol: kg), atomic mass is often expressed in the non-SI unit dalton (symbol: Da) – equivalently, unified atomic mass unit (u). 1 Da is defined as 1⁄12 of the mass of a free carbon-12 atom at rest in its ground state. [1]
Hartree. The hartree (symbol: Eh), also known as the Hartree energy, is the unit of energy in the atomic units system, named after the British physicist Douglas Hartree. Its CODATA recommended value is Eh = 4.359 744 722 2060(48) × 10−18 J[1] = 27.211 386 245 981(30) eV. [2]
A given atom has an atomic mass approximately equal (within 1%) to its mass number times the atomic mass unit (for example the mass of a nitrogen-14 is roughly 14 Da), but this number will not be exactly an integer except (by definition) in the case of carbon-12. [67] The heaviest stable atom is lead-208, [59] with a mass of 207.976 6521 Da. [68]