Vibrational spectroscopy using ab initio density-functional techniques

The basic concepts for ab initio density-functional calculations of vibrational spectra for molecules and solids are reviewed. Applications to a wide range of problems, from the characterization of hydrogenated diamond surfaces to the spectroscopy of molecular adsorbates on metallic surfaces and of molecular crystals to the investigation of molecular processes in zeolites will be reviewed. (C) 2003 Elsevier Science B.V. All rights reserved.