Loge localization analysis of diatomic molecules: Li2 and F 2

Antonio Hernandez, Eduardo V. Ludeña

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4 Citas (Scopus)

Resumen

The electronic wavefunctions of Das for Li2, and of Das and Wahl for Lis and F2 have been employed in order to obtain optimum loges for these molecules. Loge probabilities of ascribing two electrons in each one of the atomic core loges V1 and V2 and the remaining n-4 electrons in the molecular bond loge V3 were maximized by varying the radii of the core loges which we have assumed to be spherical and to be centered at the nuclei. The bond loge V3 was taken to be the complementary volume to the core loges. For Li2 we have obtained the following values for the radii R0 and the probability P:R 0= 1.6846 and P=0.8915 for Das' function; for Das and Wahl's functions we obtained R0= 1.6776 and P=0.8866 for Li2 and R0=0.3281 and P = 0.4265 for F2. A loge analysis in which four electrons were ascribed to each of the core loges of F2 lead to very low probability values. In view of these results, the localizability of electron groups in these molecules is discussed.

Idioma originalInglés
Páginas (desde-hasta)5354-5364
Número de páginas11
PublicaciónJournal of Chemical Physics
Volumen57
N.º12
DOI
EstadoPublicada - 1972
Publicado de forma externa

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