Abstract
We calculate the derivative of the static polarizability of CO with respect to the carbon-oxygen distance, for the system HCuCO. This models crudely a system of interest in surface enhanced Raman spectroscopy, namely CO adsorbed on a Cu atom which in turn is adsorbed on a single crystal Cu surface. The electronic structure calculation is done by using the ab initio Hartree-Fock method. Some of the calculations are aimed at showing that CO bound to HCu has properties similar to those of adsorbed CO. The derivative of the polarizability allows us to estimate the enhancement of the Raman signal caused by the formation of a chemical bond between CO and the Cu ad-atom. We find that this is a minor enhancement, of at most an order of magnitude.
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