atomic units

The units designed to simplify the form of the fundamental equations of quantum mechanics by eliminating from them fundamental constants. The atomic unit of length is the Bohr radius, $a o = h 2 4 π 2 m e 2 = 5.291 77249 × 10 −11 m$ ( $0.529177249 Å$ ). Energy is measured in hartrees, where $1 hartree = e 2 a o = 4.359 7482 × 10 −18 J$ . Masses are specified in terms of atomic mass unit, $amu = 1.6605402 × 10 −27 kg$ and of the electron mass unit, $m e = 0.910953 × 10 −30 kg$ . The advantage of atomic units is that if all calculations are directly expressed in such units, the results do not vary with any revision of the numerical values of the fundamental constants.

Source:

PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1924

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Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997). XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8. https://doi.org/10.1351/goldbook.

Last update: 2014-02-24; version: 2.3.3.

DOI of this term: https://doi.org/10.1351/goldbook.A00504.

Original PDF version: http://www.iupac.org/goldbook/A00504.pdf. The PDF version is out of date and is provided for reference purposes only. For some entries, the PDF version may be unavailable.

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