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DC Field | Value | Language |
---|---|---|
dc.citation.startPage | 137556 | - |
dc.citation.title | CHEMICAL PHYSICS LETTERS | - |
dc.citation.volume | 751 | - |
dc.contributor.author | Wang, LiLing | - |
dc.contributor.author | Azizi, Alireza | - |
dc.contributor.author | Xu, Tianlv | - |
dc.contributor.author | Filatov, Michael | - |
dc.contributor.author | Kirk, Steven R. | - |
dc.contributor.author | Paterson, Martin J. | - |
dc.contributor.author | Jenkins, Samantha | - |
dc.date.accessioned | 2023-12-21T17:15:55Z | - |
dc.date.available | 2023-12-21T17:15:55Z | - |
dc.date.created | 2020-06-30 | - |
dc.date.issued | 2020-07 | - |
dc.description.abstract | We present, for thefirst time, the S0→S1(S01) and S0→S2(S02) natural transition orbital (NTO) densities forfulvene, using the 3-D next generation QTAIM that can visualize and quantify the rearrangement of the chargedensity that occurs in response to the applied torsion and as a consequence of the preferred direction of electrondensity accumulation. A symmetrization of the position of the bond critical point (BCP) of the torsional C2-C6BCPalong the containing bond-path was determined to be characteristic of the presence of a conical intersection(CI) for the S0→S1(S01) transition. | - |
dc.identifier.bibliographicCitation | CHEMICAL PHYSICS LETTERS, v.751, pp.137556 | - |
dc.identifier.doi | 10.1016/j.cplett.2020.137556 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/32976 | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0009261420304711?via%3Dihub | - |
dc.identifier.wosid | 000539631100014 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER | - |
dc.title | The role of the natural transition orbital density in the S 0-S 1 and S 0-S 2 transitions of fulvene with next generation QTAIM | - |
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.keywordPlus | GRAPHICAL PROCESSING UNITS | - |
dc.subject.keywordPlus | QUANTUM-CHEMISTRY | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | ELECTRONIC-STRUCTURE | - |
dc.subject.keywordPlus | INTERSECTION SEAM | - |
dc.subject.keywordPlus | STRESS TENSOR | - |
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