DENSITY-FUNCTIONAL CALCULATIONS OF CORE-ELECTRON BINDING-ENERGIES OF AMINES - APPLICATION TO (CH3)(3)N-NI AND (CH3)(4)N-NI()

A procedure for computing accurate core-electron binding energies via density functional theory is applied to ten molecular systems containi ng amine and ammonium groups. The procedure uses the unrestricted gene ralized transition-state model. The method is used on model systems in which amine and ammonium groups interact with a hydroxide or chloride ion, as well as with a nickel atom. The results are used to shed some light on the interpretation of some characteristics of the XPS spectr a of pre-electrolysed nickel surfaces used in electropolymerization re actions.