Sharing Analysis of the Behavior of Electrons in Some Simple Molecules

Abstract

The behavior of the electrons in the simple hydrides of the first row of eight elements, LiH, BeH2, BH3, CH4, NH3, H2O, and HF, together with H2 and the complex He2, is described at the one-electron level within the conceptual framework provided by the sharing index I(ζ; ζ‘), which gives a quantitative measure of the sharing of an electron between the two points ζ and ζ‘, and the underlying sharing amplitude 〈ζ; ζ‘〉. With the exception of He2, bond indices, self-sharing indices, delocalization indices, volume−point sharing indices, and sharing amplitudes are determined for the set of molecules from results of MP2/6-31++G** calculations. The calculations involving He2 use a different basis set. The trends in all of these indices track the differences in the traditional electronegativities of the elements. The uniqueness of the carbon−hydrogen bond in methane among all the bonds described in this paper is associated with the equal participation of carbon and hydrogen in the sharing of an electron between th...