Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane
文献类型：期刊论文
| 作者 | Dou, Yusheng; Lei, Yibo; Wen, Zhenyi; Wang, Yubin; Lo, Glenn V.; Allen, Roland E. |
| 刊名 | APPLIED SURFACE SCIENCE
 |
| 出版日期 | 2007-05-30 |
| 卷号 | 253页码:6400-6403 |
| 关键词 | photodissociation cyclobutane potential energy surface tetramethylene diradical semiclassical dynamics simulation |
| ISSN号 | 0169-4332 |
| DOI | 10.1016/j.apsusc.2007.01.040 |
| 英文摘要 | The effect of C-C-C bond bending on the photodissociation of cyclobutane to form two ethylene molecules was investigated by performing semiclassical electron-radiation-ion dynamics simulations and also by examining the potential energy surfaces of the electronic ground state and lowest excited states. These potential energy surfaces, calculated at the CASSCF/MRPT2 level with 6-31G* basis sets along a reaction path determined by the semiclassical dynamics simulations, show well-defined energy minima and maxima in the intermediate state region. It is found that in addition to rotation of the molecule around the central C-C bond, C-C-C bond bending plays an important role in determining the features of the potential energy surfaces for the intermediate species. (C) 2007 Elsevier B.V. All rights reserved. |
| WOS关键词 | THERMAL-DECOMPOSITION ; TETRAMETHYLENE ; DYNAMICS ; STEREOCHEMISTRY ; FEMTOSECOND ; ROTATION |
| WOS研究方向 | Chemistry ; Materials Science ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000247220700026 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/27118]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Dou, Yusheng |
| 作者单位 | 1.Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA 2.Chongqing Univ Post & Telecommun, Bio Informat Inst, Chongqing 400065, Peoples R China 3.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China 4.Texas A&M Univ, Dept Phys, College Stn, TX 77843 USA |
| 推荐引用方式 GB/T 7714 | Dou, Yusheng,Lei, Yibo,Wen, Zhenyi,et al. Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane[J]. APPLIED SURFACE SCIENCE,2007,253:6400-6403. |
| APA | Dou, Yusheng,Lei, Yibo,Wen, Zhenyi,Wang, Yubin,Lo, Glenn V.,&Allen, Roland E..(2007).Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane.APPLIED SURFACE SCIENCE,253,6400-6403. |
| MLA | Dou, Yusheng,et al."Effect of C-C-C bond bending vibration on the photodissociation of cyclobutane".APPLIED SURFACE SCIENCE 253(2007):6400-6403. |
入库方式： OAI收割
来源：近代物理研究所
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