Theoretical vibrational frequencies for NHX and CHX reactive intermediates on nickel(100) and nickel(111) surfaces

Theoretical studies have been performed on CH_X and NH_X species chemisorbed on threefold and fourfold sites of nickel clusters. From this work we have obtained geometries and vibrational frequencies that can be compared with experimental data concerning these species chemisorbed on Ni(100) and Ni(111) surfaces. These results can be used to help assign the observed losses in EELS spectra for CH on the Ni(111) surface.