QUANTUM-CHEMISTRY OF ADSORPTION

The quantum chemical approach to the study of surface phenomena is rev iewed. Although the emphasis is mainly on static, electronic-structure , approaches, dynamical methods are also considered. Advantages and li mitations of local cluster models and embedding techniques compared to periodic band structure treatments are discussed. It is shown how mod ern quantum chemistry methods are able to address questions which are relevant in experimental surface science like the determination of ads orption energies and geometries, the interpretation of vibrational fre quencies and intensities, the reproduction of optical excitations, pho toemission spectra, work function changes, EPR spectra, the simulation of electric field effects and STM images, etc. The potential use of q uantum chemical approaches in the description of catalytic reactions o n surfaces, and in particular in the determination of reaction paths a nd transition states, is also addressed.