Atomic Units



We have listed here we know that carbon 12 is the most common isotope of carbon on earth ninety eight point eight nine percent of the carbon on earth is carbon-12 and we know that by definition its mass is exactly 12 atomic mass units now that's not the only isotope of carbon on earth there are other isotopes the next most frequent one is frequent one is carbon 13 one point one one percent of. Jun 30, 2019 The 'unified atomic mass unit' is a physical constant that is accepted for use in the SI measurement system. It replaces the 'atomic mass unit' (without the unified part) and is the mass of one nucleon (either a proton or a neutron) of a neutral carbon-12 atom in its ground state.

Learning Objectives

  • Demonstrate how solving electron structure problems are less cluttered by switching to atomic units instead of SI units.

Atomic units (au or a.u.) form a system of natural units which is especially convenient for atomic physics calculations. Atomic units, like SI units, have a unit of mass, a unit of length, and so on. However, the use and notation is somewhat different from SI. Suppose a particle with a mass of m has 3.4 times the mass of electron. The value of mass (m) can be written in three ways:

  • (m=3.4; m_e): This is the clearest notation (but least common), where the atomic unit is included explicitly as a symbol.
  • (m=3.4; a.u.): This notation is ambiguous, but is common. Here, it means that the mass (m) is 3.4 times the atomic unit of mass. If considering a length (L) of 3.4 times the atomic unit of length, the equation would look the same, (L= 3.4 ;a.u.) The dimension needs to be inferred from context, which is sloppy.
  • (m = 3.4): This notation is similar to the previous one, and has the same dimensional ambiguity. It comes from formally setting the atomic units to 1 (Table (PageIndex{1})).

This article deals with 'Hartree type' of atomic units, where the numerical values of the following four fundamental physical constants are all unity by definition:

DimensionNameSymbol/DefinitionValue in SI unitsValue in Atomic Units
Table (PageIndex{1}): Fundamental atomic units
masselectron rest mass(m_e)9.109×10−31 kg1
chargeelementary charge(e)1.602×10−19 C1
actionreduced Planck's constant(hbar = dfrac{h}{2pi})1.054×10−34 J·s1
electric constant−1Coulomb force constant(displaystyle k_e = frac{1}{4 pi epsilon_o})8.987 x 109 kg·m3·s−2·C−21

Example (PageIndex{1}): Simplifying the Hamiltonian

Use the atomic units definitions in Table (PageIndex{1}) to contrast the Hamiltonian for a Helium atom in Si units and in atomic units.

Solution

See full list on britannica.com

In SI units, the Hamiltonian for a Helium atom is

[ hat {H} = -dfrac {hbar ^2}{2m_e} (nabla ^2_1 + nabla ^2_2) -dfrac {2e^2}{4 pi epsilon _0 r_1} - dfrac {2e^2}{4 pi epsilon _0 r_2} + dfrac {e^2}{4 pi epsilon _0 r_{12}} nonumber]

In atomic units, the same Hamiltonian

[ hat {H} = -dfrac {1}{2} (nabla ^2_1 + nabla ^2_2) - dfrac {2}{r_1} - dfrac {2}{r_2} + dfrac {1}{r_{12}} nonumber]

All the units that make the SI version of the Hamiltonian disappear to emphasize the key aspects of the operator.

Atomic units are derived from certain fundamental properties of the physical world, and are free of anthropocentric considerations. It should be kept in mind that atomic units were designed for atomic-scale calculations in the present-day universe, with units normalize the reduced Planck constant and also mass and charge of the electron are set to 1, and, as a result, the speed of light in atomic units is a large value, (1/alpha approx 137). For example, the orbital velocity of an electron around a small atom is of the order of 1 in atomic units. Table (PageIndex{2}) give a few derived units. Some of them have proper names and symbols assigned, as indicated in the table.

Atomic Units
Table (PageIndex{2}): Derived atomic units
DimensionNameSymbolExpressionValue in SI unitsValue in more common units
lengthbohr(a_o)(4pi epsilon_0 hbar^2 / (m_mathrm{e} e^2) = hbar / (m_mathrm{e} c alpha) )5.291×10−11 m0.052 nm = 0.529 Å
energyhartree(E_h)(m_mathrm{e} e^4/(4piepsilon_0hbar)^2 = alpha^2 m_mathrm{e} c^2 )4.359×10−18 J27.2 eV = 627.5 kcal·mol−1
time(hbar / E_mathrm{h})2.418×10−17 s
velocity( a_0 E_mathrm{h} / hbar = alpha c)2.187×106 m·s−1

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Atomic Mass Units

Unit Descriptions
1 Atomic Unit of Force:
Approximately 0.000 000 082 387 2206(14) newtons. Using Hartree atomic units.
1 Newton:
A force capable of giving a mass of one kg an acceleration of one meter per second, per second.
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Conversions Table
1 Atomic Units Of Force to Newtons = 070 Atomic Units Of Force to Newtons = 0
2 Atomic Units Of Force to Newtons = 080 Atomic Units Of Force to Newtons = 0
3 Atomic Units Of Force to Newtons = 090 Atomic Units Of Force to Newtons = 0
4 Atomic Units Of Force to Newtons = 0100 Atomic Units Of Force to Newtons = 0
5 Atomic Units Of Force to Newtons = 0200 Atomic Units Of Force to Newtons = 0
6 Atomic Units Of Force to Newtons = 0300 Atomic Units Of Force to Newtons = 0
7 Atomic Units Of Force to Newtons = 0400 Atomic Units Of Force to Newtons = 0
8 Atomic Units Of Force to Newtons = 0500 Atomic Units Of Force to Newtons = 0
9 Atomic Units Of Force to Newtons = 0600 Atomic Units Of Force to Newtons = 0
10 Atomic Units Of Force to Newtons = 0800 Atomic Units Of Force to Newtons = 0.0001
20 Atomic Units Of Force to Newtons = 0900 Atomic Units Of Force to Newtons = 0.0001
30 Atomic Units Of Force to Newtons = 01,000 Atomic Units Of Force to Newtons = 0.0001
40 Atomic Units Of Force to Newtons = 010,000 Atomic Units Of Force to Newtons = 0.0008
50 Atomic Units Of Force to Newtons = 0100,000 Atomic Units Of Force to Newtons = 0.0082
60 Atomic Units Of Force to Newtons = 01,000,000 Atomic Units Of Force to Newtons = 0.0824

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