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natural atomic orbital (NAO)

A valence-shell atomic orbital whose derivation involves diagonalising the localized block of the full density matrix of a given molecule associated with basis functions χ i A on that atom. A distinguishing feature of NAOs is that they meet the simultaneous requirement of orthonormality and maximum occupancy. For isolated atoms, NAOs coincide with natural orbitals. In a polyatomic molecule the NAOs (in contrast to natural orbitals that become delocalised over all nuclear centres) mostly retain one-centre character, and thus are optimal for describing the molecular electron density around each atomic centre.
Source:
PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1954
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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. doi:10.1351/goldbook.
Last update: 2014-02-24; version: 2.3.3.
DOI of this term: doi:10.1351/goldbook.NT07076.
Original PDF version: http://www.iupac.org/goldbook/NT07076.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 The PDF version is out of date and is provided for reference purposes only.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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