Abstract

Unrestricted Hartree-Fock (UHF) cluster calculations with the Constrained Space Orbital Variation (CSOV) analysis are used to compare the bonding in vertical on-top, vertical bridging and tilted CO on the Fe(100) surface. Large charge transfers and strong back donation effects are found in the tilted CO cluster consistent with the expectation that this structure is a precursor to CO dissociation. The UHF calculations also reveal that mainly minority spin Fe d electrons are donated to the CO π ∗ orbitals. A qualitative interpretation of the recent spin polarized photoemission spectra for tilted CO on Fe(100) is presented.

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