The orbital which is formed from natural hybrid orbitals. For a localized σ-bond between
atoms A and B, the
NBO is:
where
and
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.
Source:
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.
