A non‐local pseudopotential in the FSGO model: Study of some organometallic systems

Abstract

AbstractA non‐local core pseudopotential has been used in the framework of floating spherical Gaussian orbital (FSGO) model to study the equilibrium geometries and valence electronic structures of some organolithium and organoberyllium systems. The calculated equilibrium geometries, heats of hydrogenation, average electric polarizabilities, and magnetic susceptibilities are in good agreement with the results of the all‐electron FSGO model calculations. Valence electron wave functions obtained here have been used to predict the valence electron Compton profiles (CP) and electron momentum distributions (EMD) of the systems studied. A good correlation has been shown among the peak height of the CP (J(0)), valence electron energy (Ev), and number of valence electrons (Nv).