Visualization of Metal-to-Ligand and Ligand-to-Ligand Charge Transfer in MetaloLigand Complexes

作     者：丁勇 郭建秀 王相思 刘莎莎 马凤才 

作者机构：辽宁大学物理学院沈阳110036 北京大学物理学院北京100871 大连理工大学化学系物理与光电技术学院大连116024 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2009年第22卷第3期

页      面：269-274,339页

核心收录：

学科分类：080503[工学-材料加工工程] 081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 

基　　金：This work was supported by National Natural Science Foundation of China (No.10505001  No.10875055  and No.10874234) and the Educational Department of Liaoning Province (No.2008228) 

主　　题：Visualization Metal to ligand Ligand-to-ligand Charge transfer 

摘      要：Three methods including the atomic resolved density of state, charge difference density, and the transition density matrix are used to visualize metal to ligand charge transfer （MLCT） in ruthenium（II） ammine complex. The atomic resolved density of state shows that there is density of Ru on the HOMOs. All the density is localized on the ammine, which reveals that the excited electrons in the Ru complex are delocalized over the ammine ligand. The charge difference density shows that all the holes are localized on the Ru and the electrons on the ammine. The localization explains the MLCT on excitation. The transition density matrix shows that there is electron-hole coherence between Ru and ammine. These methods are also used to examine the MLCT in Os（bpy）2（p0p）Cl （＂Osp0p＂： bpy=2,2-bipyrldyl; p0p=4,4＇- bipyridyl） and the ligand-to-ligand charge transfer （LLCT） in Alq3. The calculated results show that these methods are powerful to examine MLCT and LLCT in the metal-ligand system.