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....

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-11, Vol.110 (47), p.12864-12869
Main Authors: Pendás, A. Martín, Francisco, E, Blanco, M. A
Format: Article
Language:English
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Summary: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.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp063607w