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.).
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry