Goldbook title
IUPAC > Gold Book > alphabetical index > N > natural atomic orbital (NAO)
Gold G Icon
Indexes Download

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.
PAC, 1999, 71, 1919 (Glossary of terms used in theoretical organic chemistry) on page 1954
Interactive Link Maps
First Level Second Level Third Level
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: (2006-) created by M. Nic, J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
Last update: 2014-02-24; version: 2.3.3.
DOI of this term:
Original PDF version: The PDF version is out of date and is provided for reference purposes only. For some entries, the PDF version may be unavailable.
Current PDF version | Version for print | History of this term