Geometric calculations transition metal electronic structure

The description of bonding at transition metal surfaces presented here has been based on a combination of detailed experiments and quantitative theoretical treatments. Adsorption of simple molecules on transition metal surfaces has been extremely well characterized experimentally both in terms of geometrical structure, vibrational properties, electronic structure, kinetics, and thermo-chemistry [1-3]. The wealth of high-quality experimental data forms a unique basis for the testing of theoretical methods, and it has become clear that density functional theory calculations, using a semi-local description of exchange and correlation effects, can provide a semi-quantitative description of surface adsorption phenomena [4-6]. Given that the DFT calculations describe reality semi-quantitatively, we can use them as a basis for the analysis of catalytic processes at surfaces. 

The importance of the accurate structure determination of optically active transition metal compounds deserves special emphasis. If the electron-density distribution and geometrical arrangement of the atomic nuclei are well known, it is possible, at least in principle, to predict all the physical and chemical properties of the complex on the basis of quantum mechanical calculations. 

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