Theoretical Study on the Excited Dynamics of Solid Surfaces and Surface Adsorbates

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Excited dynamics of solid surfaces and surface adsorbates is a newly developing field in an advanced science such as photocatalyst, light-energy conversion, and manufacture of semiconductor. Recently, much effor thas been devoted to clarify molecular processes in surface excited dynamics. Clarifications of the electronic mechanisms of these processes are very important for understanding and designing specific surface photoprocesses. 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 three categories ; i.e., (1) Catalytic activities on metal surfaces, (2) STM images of surface adsorbates, and (3) Excited states and photochemical reactions of metal complexes. In the first subject, a catalytic activity of a silver surface, which catalyzes an epoxidation reaction of ethylene, has been investigated. Secondly, a perturbation theory of Bardeen is applied to a molecular orbital theory in order to simulate an STM image. Based on the systematic researches on the excited states of metal complexes, we have found a general rule for the excitations between degenerate orbitals. Finally, electronic mechanisms of the photochemical reactions of Pt and Ir complexes are investigated.