Electronic Structure and Optical Properties of Dianionic and Dicationic pi-Dimers
文献类型：期刊论文
| 作者 | Li, YZ ; Li, HX ; Zhao, XM ; Chen, MD |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2010 |
| 卷号 | 114期号:26页码:6972 |
| 关键词 | DENSITY-FUNCTIONAL THEORY CONJUGATED MOLECULES PRECURSOR COMPLEX CHARGE-TRANSFER SOLID-STATE LONG SALTS BOND EXCITATIONS 2-ELECTRON |
| ISSN号 | 1089-5639 |
| 通讯作者 | Chen, MD: Dalian Univ Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China. |
| 中文摘要 | The absorption spectra of dianionic tetrocyanoethylene and dicationic tetrathiafulvalene chillers have been studied theoretically with the time-dependent density functional theory and the recently proposed Coulomb-attenuated model. The nature of the excited states was further explored by means of the two-dimensional (2D) site (transition density matrix) and three-dimensional (3D) cube (transition density and charge difference density) representations. By use of the 3D transition density and charge difference density, we visualized the orientation of transition dipole moment and also explained charge-transfer characteristics occurring in the dianionic/dicationic pi-dimers system. It is found that for the dianionic/dicationic pi-dimers system there exist two kinds of charge-transfer patterns for the mainly excited states, the intermolecular charge transfer and the mixture of intramolecular charge transfer coupled with intermolecular charge transfer. Meanwhile, the coupling effect of excition and the oscillation of electron-hole pairs between the monomers have been revealed with 2-D site representation of transition density matrix, which also indicates the electron-hole coherence upon photon excitation. |
| 收录类别 | SCI |
| 资助信息 | National Natural Science Foundation of China [10604012, 10974023, 10874234, 20703064, 90923003] |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/37175]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li, YZ,Li, HX,Zhao, XM,et al. Electronic Structure and Optical Properties of Dianionic and Dicationic pi-Dimers[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2010,114(26):6972. |
| APA | Li, YZ,Li, HX,Zhao, XM,&Chen, MD.(2010).Electronic Structure and Optical Properties of Dianionic and Dicationic pi-Dimers.JOURNAL OF PHYSICAL CHEMISTRY A,114(26),6972. |
| MLA | Li, YZ,et al."Electronic Structure and Optical Properties of Dianionic and Dicationic pi-Dimers".JOURNAL OF PHYSICAL CHEMISTRY A 114.26(2010):6972. |
入库方式： OAI收割
来源：物理研究所
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