Involvement of excited triplet state in the photodissociation of cyclobutane
文献类型：期刊论文
| 作者 | Lei, Yibo1,2; Suo, Bingbing2; Li, Anyang1; Dou, Yusheng3; Wang, Yubin2; Wen, Zhenyi1,2 |
| 刊名 | INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
 |
| 出版日期 | 2008-03-15 |
| 卷号 | 108页码:788-796 |
| 关键词 | simulation potential energy curves triplet intermediate MRCISD |
| ISSN号 | 0020-7608 |
| DOI | 10.1002/qua.21548 |
| 英文摘要 | The potential energy curves (PECs) of the ground state and the low-lying excited states for the photodissociation. of cyclobutane have been calculated at the multi-reference configuration interaction with singlet and doublet excitation (MRCISD) and the multi-reference second order perturbation theory (MRPT2). Firstly, the PECs are constructed following a reaction path determined by semiclassical dynamics simulation, which suggests that the lowest triplet state of tetramethylene is involved in the photodissociation of cyclobutane. Then, the adiabatic PECs are calculated for the breaking processes of C1-C3 and C2-C4 bond respectively. The singlet-triplet PECs' intersections have been found in the two breaking C-C bond processes. During the breaking process of the second C2-C4 bond, a local minimum has been found on the PEC of the lowest triplet state, which gives us some insight to reinterpret the experimental observed diradical intermediate as being trapped in its triplet state. (c) 2007 Wiley Periodicals, Inc. |
| WOS关键词 | THERMAL-DECOMPOSITION ; CHEMICAL-REACTIONS ; TRANSITION-STATE ; TETRAMETHYLENE ; TRIMETHYLENE ; DYNAMICS ; MECHANISMS ; ROTATION ; MRCI ; CI |
| WOS研究方向 | Chemistry ; Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000252612900015 |
| 出版者 | JOHN WILEY & SONS INC |
| 源URL | [http://119.78.100.186/handle/113462/28272]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wen, Zhenyi |
| 作者单位 | 1.Chongqing Univ Posts & Telecommun, Bioinformat Inst, Chongqing 400065, Peoples R China 2.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China 3.Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA |
| 推荐引用方式 GB/T 7714 | Lei, Yibo,Suo, Bingbing,Li, Anyang,et al. Involvement of excited triplet state in the photodissociation of cyclobutane[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2008,108:788-796. |
| APA | Lei, Yibo,Suo, Bingbing,Li, Anyang,Dou, Yusheng,Wang, Yubin,&Wen, Zhenyi.(2008).Involvement of excited triplet state in the photodissociation of cyclobutane.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,108,788-796. |
| MLA | Lei, Yibo,et al."Involvement of excited triplet state in the photodissociation of cyclobutane".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 108(2008):788-796. |
入库方式： OAI收割
来源：近代物理研究所
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