Theoretical study on the fundamental electronic process of the surface photochemistry

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Surface photochemistry is a newly developing field in surface chemistry and photochemistry. Recently, much effort has been devoted to clarify molecular processes in surface photochemical reactions. Clarifications of the electronic mechanisms of these processes are very important for understanding and designing specific photocatalytic reactions on a solid surface. In this research project, we have studied several subjects concerning not only metal surfaces but also metal complexes by quantum chemical methods. They are divided into four categories ; i.e., 1.Photochemical processes on metal surfaces, 2.Catalytic reactions on metal and metal oxide surfaces, 3.Electronic spectra of metal complexes, and 4.Photochemical reactions of metal complexes. The dipped adcluster model (DAM) is used for modeling the surface-molecule interacting system. The electronic structures in the ground and excited states of the surface-molecule systems are calculated by the symmetry adapted cluster (SAC) and SAC-configuration interaction (SAC-CI) methods, respectively.