István Mayer

TL;DR: In this paper, an operator of atomic charge is introduced, the expectation values of which are Mulliken's gross atomic populations on the individual atoms, and 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.

TL;DR: The paper accounts for the author's activity in developing bond order and valence indices since the early 80s, and shows the sufficient conditions under which the bond order index of a homonuclear diatomics is equal to the “chemist's bond order,” i.e., the half of the difference between the number of electrons occupying bonding and antibonding orbitals.

TL;DR: The definition and properties of the bond order and valence indices calculated from ab initio wave functions are summarized in this paper, and their physical interpretation relationship to the exchange effects in bonding and generalization to correlated wave functions is also discussed.

TL;DR: In this paper, a discussion de plusieurs proprietes de nouvelles definitions des indices de liaison and des indices of valence, donnes a l'aide de la matrices P and S de recouvrement d'orbitales atomiques