Binding energies of first row diatomics in the light of the interacting quantum atoms approach.
Binding energies of first row diatomics are revisited within the interacting quantum atoms (IQA) approach. This is a formalism in chemical bonding theory based upon the quantum theory of atoms in molecules. It is characterized by the preservation of the energetic identity of atoms within molecules. Quantum mechanically computed binding energies are recovered in IQA as a sum of small atomic deformation energies and large pairwise interaction terms. We show how this partition responds faithfully to chemical intuition, and how the different evolution of deformations and interactions accounts in a unified manner for the subtle variations of the binding energy of these molecules.
Pendás
A Martín
AM
Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, 33006-Oviedo, Spain. angel@fluor.quimica.uniovi.es
Francisco
E
E
Blanco
M A
MA