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|
|Data di pubblicazione:||1994|
|Citazione:||Relation between molecular and atomic correlation energies via overlap population / SPARTA N; GRASSI A; LOMBARDO GM; PICCITTO G; PUCCI R; MARCH NH. - 83:6(1994), pp. 1047-1056.|
|Appare nelle tipologie:||1.1 Articolo in rivista|