The analysis of the chemisorption bond from uncorrelated and correlated cluster model wave functions

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Abstract
The influence of the electronic correlation on the physical picture of the chemisorption bond arising from the ab initio molecular orbital cluster model approach is studied through some selected examples. Dipole moment curves and the effects induced by a uniform external electric field on the equilibrium distance are the techniques used to analyze the chemisorption bond. The comparison between uncorrelated self-consistent field (SCF) and correlated configuration interaction (CI) results for these two techniques of analysis permits us to conclude that even when the SCF interaction energy is a poor approximation of the more accurate CI value, both wave functions lead to the same qualitative picture of the chemisorption bond.