Stretching and breaking of chemical bonds, correlation of electrons, and radical properties of covalent species

Abstract

Chemical bonds are considered in light of correlation of valence electrons that is strengthened when the bond is dissociated. In the framework of the unrestricted Hartree-Fock single-reference version of the configuration interaction theory, effectively unpaired electrons lay the foundation of the electron correlation measure in terms of total number of the electrons (molecular chemical susceptibility). graphs and their singularities with respect to the interatomic distance allow presenting a quantitative description of stretching and breaking of chemical bonds. The approach validity is demonstrated on a large number of bonds of different order and chemical composition.

arXiv comment24 pages, 17 figures, 4 tables, Advances in Quantum Chemistry, vol. 70, 2014

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