IUPAC > Gold Book > alphabetical index > N > natural bond orbital (NBO)


natural bond orbital (NBO)

The orbital which is formed from natural hybrid orbitals. For a localized σ-bond between atoms A and B, the NBO is:
σ AB = c A h A + c B h B
where h A and h B are the natural hybrids centred on atoms A and B. NBOs closely correspond to the picture of localized bonds and lone pairs as basic units of molecular structure, so that is possible to conveniently interpret ab initio wave-functions in terms of the classical Lewis structure concepts by transforming these functions to NBO form.
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.NT07077.
Original PDF version: http://www.iupac.org/goldbook/NT07077.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 The PDF version is out of date and is provided for reference purposes only.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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