C. Bureau et Dp. Chong, DENSITY-FUNCTIONAL CALCULATIONS OF CORE-ELECTRON BINDING-ENERGIES OF AMINES - APPLICATION TO (CH3)(3)N-NI AND (CH3)(4)N-NI(), Chemical physics letters, 264(1-2), 1997, pp. 186-192
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.