A relationship is explored between correlation energies of light diatomic molecules, both hetero and home, correlation energies of the constituent atoms and the overlap population S. While S is quantitatively sensitive to the choice of basis set, it is demonstrated that the general trends revealed are largely independent of such a choice. A weak residual dependence on molecular chemical potential is also indicated by the present study.

Relation between molecular and atomic correlation energies via overlap population

GRASSI, Antonio;LOMBARDO, Giuseppe Marcello;PICCITTO, Giovanni;
1994

Abstract

A relationship is explored between correlation energies of light diatomic molecules, both hetero and home, correlation energies of the constituent atoms and the overlap population S. While S is quantitatively sensitive to the choice of basis set, it is demonstrated that the general trends revealed are largely independent of such a choice. A weak residual dependence on molecular chemical potential is also indicated by the present study.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11769/11606
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