Charge, bond order and valence in the AB initio SCF theory
Abstract
An operator of atomic charge is introduced, the expectation values of which are Mulliken's gross atomic populations on the individual atoms. Suitable definitions of the bond order (multiplicity) index and of the valence number of an atom in a molecule are also proposed for the SCF LCAO MO method. (The results apply also in the extended Hückel method.)
- Publication:
-
Chemical Physics Letters
- Pub Date:
- May 1983
- DOI:
- 10.1016/0009-2614(83)80005-0
- Bibcode:
- 1983CPL....97..270M