Preferred Label : natural bond orbital;
Detailed label : natural bond orbital (NBO);
IUPAC acronym : NBO;
IUPAC definition : The orbital which is formed from natural hybrid orbitals. For a localized σ-bond between
atoms A and B, the NBO is: \[σ _{{AB}} c_{{A}}\ {h}_{{A}} c_{{B}}\ \mathrm{h}_{{B}}\]
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 i ab initio /i wave-functions in terms
of the classical Lewis structure concepts by transforming these functions to NBO form.;
Origin ID : NT07077;
False automatic mappings
The orbital which is formed from natural hybrid orbitals. For a localized σ-bond between
atoms A and B, the NBO is: \[σ _{{AB}} c_{{A}}\ {h}_{{A}} c_{{B}}\ \mathrm{h}_{{B}}\]
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 i ab initio /i wave-functions in terms
of the classical Lewis structure concepts by transforming these functions to NBO form.
