Theoretical study on the fundamental electronic process of the surface photochemistry

表面光化学基本电子过程的理论研究

• 批准号: 05403006
• 负责人: NAKATSUJI Hiroshi
• 金额: $ 9.86万
• 依托单位: KYOTO UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for General Scientific Research (A)
• 财政年份: 1993
• 资助国家: 日本
• 起止时间: 1993 至 1995
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-05403006/
• 关键词: Surface Photochemistry; Dipped Adcluster Model; SAC; SAC-CI Method; Photostimulated Desorption; SERS; STM; Catalytic Reaction; Quantum Chemistry; SAC-Cl法; 光分解反応; 表面光化学反応; SAC; 光触媒反応; 非断熱遷移; surface photochemistry

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.

表面光化学是表面化学和光化学中的一个新兴领域。近年来，人们致力于阐明表面光化学反应中的分子过程。阐明这些过程的电子机制对于理解和设计固体表面上的特定光催化反应非常重要。在本研究计划中，我们用量子化学方法研究了几个问题，不仅涉及金属表面，而且涉及金属配合物。它们分为四类，即：1.金属表面的光化学过程，2.金属和金属氧化物表面的催化反应，3.金属配合物的电子光谱，4.金属配合物的光化学反应。本文采用浸入吸附团簇模型（DAM）模拟表面-分子相互作用体系。分别用对称性适配团簇（SAC）和SAC-构型相互作用（SAC-CI）方法计算了表面分子体系基态和激发态的电子结构。

项目成果

H. Nakai: "Ab Initio Molecular Orbital Model of Scanning Tunneling Microscopy" J. Chem. Phys.104(5). 2410-2417 (1996)

H. Nakai：“扫描隧道显微镜从头开始分子轨道模型”J. Chem。

H. Nakatsuji: "New Functionality Materials, Vol. C Synthetic Process and Control of Functionality Materials" Elsevier, 12 (1993)

H. Nakatsuji：“新功能材料，C 卷功能材料的合成过程和控制”Elsevier，12 (1993)

H. Nakatsuji: "Dipped Adcluster Model Study for Molecular and Dissociative Chemisorption of O_2 on an Ag Surface" J. Chem. Phys.98(3). 2423-2436 (1993)

H. Nakatsuji：“Ag 表面上 O_2 分子和解离化学吸附的浸渍 Adcluster 模型研究”J. Chem。

H. Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by As_2 Molecular Beam. II. Mechanism Involving GaAs_2 Intermediate" Surf. Sci.291. 281-290 (1993)

H. Nakatsuji：“As_2 分子束 GaAs 外延晶体生长的簇模型研究。II.涉及 GaAs_2 中间体的机理” Surf。

Y.Fukunishi,H.Nakatsuji: "Cluster Model Study on GaAs Epitaxial Crystal Growth by As_2 Molecular Beam. II.Mechanism Involving GaAs_2 Intermediate" Surf.Sci.291. 281-290 (1993)

Y.Fukunishi,H.Nakatsuji：“As_2分子束GaAs外延晶体生长的簇模型研究。II.涉及GaAs_2中间体的机理”Surf.Sci.291。