Preferred Label : natural atomic orbital;
Detailed label : natural atomic orbital (NAO);
IUPAC acronym : NAO;
IUPAC definition : 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.;
Origin ID : NT07076;
See also
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.
