Relation between total energy and orbital energy sum in molecules: Atomic and bonding contributions

Abstract

Mucci and March have earlier studied several molecular properties in terms of the quantity Δ= E T- 3 2 E s, where E T is t molecular energy while E s is the orbital energy sum. In the present paper, in contrast, we study the possibility of dividing Δ into atomic and bonding contributions. Though basis set limitations are apparent, such a division seems useful and points to further ways of gaining insight into the interpretation of molecular bonding.