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Loge localization analysis of diatomic molecules: Li2 and F 2

Abstract:

The electronic wavefunctions of Das for Li<inf>2</inf>, and of Das and Wahl for Lis and F<inf>2</inf> 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 V<inf>1</inf> and V<inf>2</inf> and the remaining n-4 electrons in the molecular bond loge V<inf>3</inf> 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 V<inf>3</inf> was taken to be the complementary volume to the core loges. For Li<inf>2</inf> we have obtained the following values for the radii R<inf>0</inf> and the probability P:R <inf>0</inf>= 1.6846 and P=0.8915 for Das' function; for Das and Wahl's functions we obtained R<inf>0</inf>= 1.6776 and P=0.8866 for Li<inf>2</inf> and R<inf>0</inf>=0.3281 and P = 0.4265 for F<inf>2</inf>. A loge analysis in which four electrons were ascribed to each of the core loges of F<inf>2</inf> lead to very low probability values. In view of these results, the localizability of electron groups in these molecules is discussed.