natural bond orbital (NBO)

abbreviation: NBO
https://doi.org/10.1351/goldbook.NT07077
The orbital which is formed from natural hybrid orbitals. For a localized σ-bond between atoms A and B, the NBO is: σAB=cA hA+cB hB where hA and hB 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:
PAC, 1999, 71, 1919. (Glossary of terms used in theoretical organic chemistry) on page 1954 [Terms] [Paper]
Citation: 'natural bond orbital' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.NT07077 RIS BibTex EndNote
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