Theoretical study on the fundamental electronic process of the surface photochemistry

表面光化学是表面化学和光化学的一个新兴领域。近年来，人们致力于阐明表面光化学反应的分子过程。澄清这些过程的电子机制对于理解和设计固体表面上特定的光催化反应是非常重要的。在这个研究项目中，我们不仅用量子化学的方法研究了金属表面，还研究了金属配合物。它们被分为四类；例如,1。金属表面的光化学过程，2。2 .金属和金属氧化物表面的催化反应；3 .金属配合物的电子谱；金属配合物的光化学反应。采用浸聚模型（DAM）对表面-分子相互作用体系进行建模。采用对称适应簇（SAC）和对称适应簇-构型相互作用（SAC- ci）方法分别计算了表面-分子体系基态和激发态的电子结构。

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.