Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation
文献类型：期刊论文
| 作者 | Lei, Yibo1,2,3; Yu, Le1,2; Zhou, Bo1,2,4; Zhu, Chaoyuan1,2; Wen, Zhenyi4; Lint, Sheng Hsien1,2 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2014-10-02 |
| 卷号 | 118页码:9021-9031 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp5020109 |
| 文献子类 | Article |
| 英文摘要 | The photoisomerization of cis- and trans-stilbene through conical intersections (CI) is mainly governed by four dihedral angles around central C=C double bonds. The two of them are C-C=C-C and H-C=C-H dihedral angles that are found to form a mirror rotation coordinate, and the mirror plane appears at the two dihedral angles equal to zeros with which the middle state is defined through partial optimization. There exist the first-type of hula-twist-CI enantiomers, the second-type of hula-twist-CI enantiomers, the first-type of one-bond-flip-CI enantiomers, and the second type of one-bond-flip-CI enantiomers as well as cis-enantiomers and trans-enantiomers with respect to this mirror plane. The complete active space self-consistent field method is employed to calculate minimum potential energy profile along the mirror rotation coordinate for each enantiomers, and it is found that the left-hand manifold and the right-hand manifold of potential energy surfaces can be energetically transferred via photoisomerization. Furthermore, two-dimensional potential energy surfaces in terms of the branching plane g-h coordinates are constructed at vicinity of each conical intersection, and the landscapes of conical intersections show distinct feature, and in excited-state four potential wells separated in different section of g-h plane related to different conical intersections which indicate different photoisomerization pathways. |
| WOS关键词 | MOLECULAR-DYNAMICS SIMULATION ; CIS-TRANS PHOTOISOMERIZATION ; TEMPERATURE-DEPENDENCE ; FEMTOSECOND LASER ; AB-INITIO ; PHOTOCHEMICAL-REACTION ; HULA-TWIST ; ISOMERIZATION ; SURFACE |
| 语种 | 英语 |
| WOS记录号 | WOS:000342651200017 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.186/handle/113462/49259]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Zhu, Chaoyuan |
| 作者单位 | 1.Natl Chiao Tung Univ, Dept Appl Chem, Inst Mol Sci, Hsinchu 300, Taiwan 2.Natl Chiao Tung Univ, Ctr Interdisciplinary Mol Sci, Hsinchu 300, Taiwan 3.NW Univ Xian, Coll Chem Mat Sci, Shaanxi Key Lab Physicoinorgan Chem, Key Lab Synthet & Nat Funct Mol Chem,Minist Educ, Xian 710069, Peoples R China 4.NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China |
| 推荐引用方式 GB/T 7714 | Lei, Yibo,Yu, Le,Zhou, Bo,et al. Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118:9021-9031. |
| APA | Lei, Yibo,Yu, Le,Zhou, Bo,Zhu, Chaoyuan,Wen, Zhenyi,&Lint, Sheng Hsien.(2014).Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation.JOURNAL OF PHYSICAL CHEMISTRY A,118,9021-9031. |
| MLA | Lei, Yibo,et al."Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation".JOURNAL OF PHYSICAL CHEMISTRY A 118(2014):9021-9031. |
入库方式： OAI收割
来源：近代物理研究所
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