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The relative bonding energies of hydrogen chemisorbed at three symmetric sites on a W(IOO) surface were obtained by means of the Extended Huckel Molecular Orbital Theory (EHMO) . The preferred site for hydrogen chemisorption was found to be the single coordination number (1 CN) site or the site above a surface tungsten atom. The W(IOO) surface was represented by finite arrays of tungsten atoms which were shown to be adequate for obtaining semi-quantitative results. The basis set fpr the calculations contained the valence orbitals of tungsten and, initially, the 5p orbitals which were nonbonding but provided the necessary repulsion at small internuclear

Bonding modes of species chemisorbed on tungsten single crystal faces