Preferred Label : localized molecular orbitals;
Detailed label : localized molecular orbitals (LMO);
IUPAC acronym : LMO; MO;
IUPAC definition : The molecular orbitals located on certain fragments of a molecular system and spatially
separated from each other as much as possible. The LMOs are derived from the electron
occupied canonical molecular orbitals by subjecting them to a unitary transformation
determined by an appropriate physical criterion, i e.g. /i by maximizing the sum
of squares of the centroids of occupied MOs (the Foster–Boys procedure) or by minimizing
the sum of the exchange (or Coulomb) repulsion integrals between the occupied MOs
(the Edmiston–Ruedenberg procedure).;
Origin ID : LT07066;
Automatic exact mappings (from CISMeF team)
- See also
The molecular orbitals located on certain fragments of a molecular system and spatially
separated from each other as much as possible. The LMOs are derived from the electron
occupied canonical molecular orbitals by subjecting them to a unitary transformation
determined by an appropriate physical criterion, i e.g. /i by maximizing the sum
of squares of the centroids of occupied MOs (the Foster–Boys procedure) or by minimizing
the sum of the exchange (or Coulomb) repulsion integrals between the occupied MOs
(the Edmiston–Ruedenberg procedure).
