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.
|Titolo:||Relation between molecular and atomic correlation energies via overlap population|
|Autori interni:||GRASSI, Antonio|
LOMBARDO, Giuseppe Marcello
|Data di pubblicazione:||1994|
|Appare nelle tipologie:||1.1 Articolo in rivista|