Abstract: The geometries of imidazole and its derivatives were respectively optimized by using ab initio method, and the molecular orbital energy levels and the charge densities were obtained for their optimum geometries.The frontier orbital energy levels, and the net charges of N (1) atom and the imidazole ring of those molecules were obtained with ab initio and SCC-DV-Xα methods.It was found that the inhibition properties of those compounds change with the highest occupied molecular orbital energy levels, and the net charges of N(1) atom.We took four iron atoms on the crystal plane (100) of α-iron as the surface which was used to study the adsorption towards the inhibitors.The adsorption models of the inhibitor to be adsorbed on the Fe-cluster surface were optimized with SCC-DV-Xα method.It turns out that the most favorable model is that the inhibitor molecule is adsorbed on the Fe-cluster surface in an inclined state.The calculation shows that the stabilization energies of the systems are well correlated with the inhibition efficien cies.

Key words: Imidazole, ab initio, SCC-DV-X&alpha, algorithm, Fe-cluster surface, Inhibition efficiency