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dc.contributor.authorLei, Yiboen_US
dc.contributor.authorYu, Leen_US
dc.contributor.authorZhou, Boen_US
dc.contributor.authorZhu, Chaoyuanen_US
dc.contributor.authorWen, Zhenyien_US
dc.contributor.authorLint, Sheng Hsienen_US
dc.date.accessioned2014-12-08T15:36:56Z-
dc.date.available2014-12-08T15:36:56Z-
dc.date.issued2014-10-02en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://dx.doi.org/10.1021/jp5020109en_US
dc.identifier.urihttp://hdl.handle.net/11536/25341-
dc.description.abstractThe 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.isoen_USen_US
dc.titleLandscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculationen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/jp5020109en_US
dc.identifier.journalJOURNAL OF PHYSICAL CHEMISTRY Aen_US
dc.citation.volume118en_US
dc.citation.issue39en_US
dc.citation.spage9021en_US
dc.citation.epage9031en_US
dc.contributor.department應用化學系分子科學碩博班zh_TW
dc.contributor.departmentInstitute of Molecular scienceen_US
dc.identifier.wosnumberWOS:000342651200017-
dc.citation.woscount0-
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