The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine
文献类型：期刊论文
| 作者 | Lin, Chih-Kai1,2; Niu, Yingli1; Zhu, Chaoyuan1; Shuai, Zhigang3,4; Lin, Sheng Hsien1,2 |
| 刊名 | CHEMISTRY-AN ASIAN JOURNAL
 |
| 出版日期 | 2011-11-04 |
| 卷号 | 6期号:11页码:2977-2985 |
| 关键词 | Absorption Pyrazines Quantum Chemistry Excited States Vibronic Coupling |
| ISSN号 | 1861-4728 |
| DOI | 10.1002/asia.201100472 |
| 英文摘要 | The geometric, energetic, and spectroscopic properties of the ground state and the lowest four singlet excited states of pyrazine have been studied by using DFT/TD-DFT, CASSCF, CASPT2, and related quantum chemical calculations. The second singlet n pi* state, (1)A(u), which is conventionally regarded dark due to the dipole-forbidden (1)A(u) <- (1)A(g) transition, has been investigated in detail. Our new simulation has shown that the state could be visible in the absorption spectrum by intensity borrowing from neighboring n pi* B-1(3u) and pi pi* B-1(2u) states through vibronic coupling. The scans on potential-energy surfaces further indicated that the (1)A(u) state intersects with the B-1(2u) states near the equilibrium of the latter, thus implying its participation in the ultrafast relaxation process. |
| 语种 | 英语 |
| WOS记录号 | WOS:000297420200018 |
| 出版者 | WILEY-BLACKWELL |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/73937]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Lin, Chih-Kai |
| 作者单位 | 1.Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 30010, Taiwan 2.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan 3.Tsinghua Univ, Dept Chem, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China 4.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Organ Solids, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lin, Chih-Kai,Niu, Yingli,Zhu, Chaoyuan,et al. The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine[J]. CHEMISTRY-AN ASIAN JOURNAL,2011,6(11):2977-2985. |
| APA | Lin, Chih-Kai,Niu, Yingli,Zhu, Chaoyuan,Shuai, Zhigang,&Lin, Sheng Hsien.(2011).The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine.CHEMISTRY-AN ASIAN JOURNAL,6(11),2977-2985. |
| MLA | Lin, Chih-Kai,et al."The Role of the n pi* (1)A(u) State in the Photoabsorption and Relaxation of Pyrazine".CHEMISTRY-AN ASIAN JOURNAL 6.11(2011):2977-2985. |
入库方式： OAI收割
来源：化学研究所
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