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: | |
Data di pubblicazione: | 1994 |
Rivista: | |
Handle: | http://hdl.handle.net/20.500.11769/11606 |
Appare nelle tipologie: | 1.1 Articolo in rivista |
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