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DC Field | Value | Language |
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dc.citation.startPage | 138339 | - |
dc.citation.title | CHEMICAL PHYSICS LETTERS | - |
dc.citation.volume | 766 | - |
dc.contributor.author | Mahara, Binod | - |
dc.contributor.author | Azizi, Alireza | - |
dc.contributor.author | Yang, Yong | - |
dc.contributor.author | Filatov, Michael | - |
dc.contributor.author | Kirk, Steven R. | - |
dc.contributor.author | Jenkins, Samantha | - |
dc.date.accessioned | 2023-12-21T16:11:03Z | - |
dc.date.available | 2023-12-21T16:11:03Z | - |
dc.date.created | 2021-03-23 | - |
dc.date.issued | 2021-03 | - |
dc.description.abstract | Here we have determined the precessions K and K' of the {p,p'} and {q,q'} path-packets for the excited state deactivation reaction of fulvene in terms of bond-flexing, bond-torsion and bond-anharmonicity that includes the tendencies towards bond-path-rigidity and bond-path-flexibility. An asymmetry is found for the S-1 state resulting in an unpredictable variation in the direction of the bond-path-rigidity as a function of the torsion coordinate. Uniquely, the S-1 state at torsion theta = 0.0 degrees possesses the possible maximum bond-path-rigidity, along the entire bond-path but then drops lower than for the S-0 state at the conical intersection indicating photo-excitation facilitates the torsion. | - |
dc.identifier.bibliographicCitation | CHEMICAL PHYSICS LETTERS, v.766, pp.138339 | - |
dc.identifier.doi | 10.1016/j.cplett.2021.138339 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.scopusid | 2-s2.0-85099619073 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/50565 | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0009261421000221?via%3Dihub | - |
dc.identifier.wosid | 000620283700003 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER | - |
dc.title | Bond-path-rigidity and bond-path-flexibility of the ground state and first excited state of fulvene | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | Next Generation QTAIM | - |
dc.subject.keywordAuthor | Fulvene | - |
dc.subject.keywordAuthor | Photo-excitation | - |
dc.subject.keywordAuthor | AUKS | - |
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