Overview of Atomic Units


Atomic Units

Overview Materials

  • Computational Science
  • Computational Chemistry
  • Basic Quantum Chemistry
  • Schrodinger's Equation
  • Atomic Units
  • The Born Oppenheimer Approximation
  • The Hartree Fock Approximation

  • Key Points


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  • Ionization Energies

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    Key Points


    Two of the more important units are the Bohr radius and the hartree:

    • Bohr radius: atomic unit of length

    • Hartree: the Coulomb repulsion between two electrons separated by one bohr

    Many times it is useful to express Hartrees, a unit of energy, in more familiar terms, specifically joules and/or kilocalories per mole. A table of constants and conversion factors is provided to assist in converting values appropriately!

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