Valence electron density from pseudopotential FSGO model and radius of atoms and molecular anisotropy in some diatoms

Abstract

Electron density contours (0.002 au) obtained from model potential FSGO studies have been satisfactorily used-to estimate the nonbonded radii of atoms in H₂, Li₂, C₂, N₂, O₂, F₂, CO and HF molecules. These radii are used to estimate 'naturally partitioned' length (L_P) and width (W_P). The quantity [(L_P,/W_P)-l] is shown to be proportional to the available molecular anisotropy parameter (K). The calculated average electric polarizabilities (ɑ) are also in good agreement with available data. ɑ and K values are used to estimate [ɑ_║<em>-</em>ɑ_┴] values for the diatoms studied.