Potential energy surface intersections in the C(D-1)H-2 reactive system
文献类型：期刊论文
| 作者 | Liu, Xiaojun; Bian, Wensheng; Zhao, Xian; Tao, Xutang |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2006-08-21 |
| 卷号 | 125期号:7 |
| 英文摘要 | potential energy surface (pes) intersection seams of two or more electronic states from the 1 (1)a('), 2 (1)a('), 3 (1)a('), 1 (1)a("), and 2 (1)a(") states in the c(d-1)h-2 reactive system are investigated using the internally contracted multireference configuration interaction method and the aug-cc-pvqz basis set. intersection seams with energies less than 20 kcal/mol relative to the c(d-1)+h-2 asymptote are searched systematically, and finally several seam lines (at the linear h-c-h, linear c-h-h, and c-2v, geometries, respectively) and a seam surface (at c-s geometries) are discovered and determined. the minimum energy crossing points on these seams are reported and the influences of the pes intersections, in particular, conical intersections, on the ch2 spectroscopy and the c(d-1)+h-2 reaction dynamics are discussed. in addition, geometries and energies of the 1 (1)a(2) and 1 b-1(2) states of methylene biradical ch2 are reported in detail for the first time. (c) 2006 american institute of physics. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | configuration-interaction calculations ; quantum wave-packet ; conical intersections ; singlet methylene ; simultaneous-optimization ; insertion reaction ; noncrossing rule ; states ; dynamics ; ch2 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000239914800023 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140338]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China 2.Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Xiaojun,Bian, Wensheng,Zhao, Xian,et al. Potential energy surface intersections in the C(D-1)H-2 reactive system[J]. journal of chemical physics,2006,125(7). |
| APA | Liu, Xiaojun,Bian, Wensheng,Zhao, Xian,&Tao, Xutang.(2006).Potential energy surface intersections in the C(D-1)H-2 reactive system.journal of chemical physics,125(7). |
| MLA | Liu, Xiaojun,et al."Potential energy surface intersections in the C(D-1)H-2 reactive system".journal of chemical physics 125.7(2006). |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。