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DC 栏位 | 值 | 语言 |
---|---|---|
dc.contributor.author | Lei, Yibo | en_US |
dc.contributor.author | Yu, Le | en_US |
dc.contributor.author | Zhou, Bo | en_US |
dc.contributor.author | Zhu, Chaoyuan | en_US |
dc.contributor.author | Wen, Zhenyi | en_US |
dc.contributor.author | Lint, Sheng Hsien | en_US |
dc.date.accessioned | 2014-12-08T15:36:56Z | - |
dc.date.available | 2014-12-08T15:36:56Z | - |
dc.date.issued | 2014-10-02 | en_US |
dc.identifier.issn | 1089-5639 | en_US |
dc.identifier.uri | http://dx.doi.org/10.1021/jp5020109 | en_US |
dc.identifier.uri | http://hdl.handle.net/11536/25341 | - |
dc.description.abstract | 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. | en_US |
dc.language.iso | en_US | en_US |
dc.title | Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation | en_US |
dc.type | Article | en_US |
dc.identifier.doi | 10.1021/jp5020109 | en_US |
dc.identifier.journal | JOURNAL OF PHYSICAL CHEMISTRY A | en_US |
dc.citation.volume | 118 | en_US |
dc.citation.issue | 39 | en_US |
dc.citation.spage | 9021 | en_US |
dc.citation.epage | 9031 | en_US |
dc.contributor.department | 应用化学系分子科学硕博班 | zh_TW |
dc.contributor.department | Institute of Molecular science | en_US |
dc.identifier.wosnumber | WOS:000342651200017 | - |
dc.citation.woscount | 0 | - |
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