MOLECULAR ADSORPTION TO METAL PARTICLES BY APPLYING THE IMAGE CHARGE METHOD TO CO, NH3 AND PYRIDINE

The image charge method is generalized to include the interactions of any given multipole expanded charge distribution with an ideally condu cting sphere. Multipole expanded molecular charge distributions obtain ed at the Hartree-Fock level of theory are employed to address the cha nges in bindings of CO and NH3 with radius of the sphere. Results impl y the binding energies of molecules to neutral metal clusters to be si gnificantly smaller than to metal surfaces, and a non-monotonic radius dependency is observed for interactions with charged spheres. Analogi es in the bindings of NH3 and pyridine to infinite surfaces are also d iscussed.