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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 131 | - |
dc.citation.startPage | 125 | - |
dc.citation.title | CHEMICAL PHYSICS LETTERS | - |
dc.citation.volume | 713 | - |
dc.contributor.author | Huang, Wei Jie | - |
dc.contributor.author | Xu, Tianlv | - |
dc.contributor.author | Kirk, Steven R. | - |
dc.contributor.author | Filatov, Michael | - |
dc.contributor.author | Jenkins, Samantha | - |
dc.date.accessioned | 2023-12-21T19:50:31Z | - |
dc.date.available | 2023-12-21T19:50:31Z | - |
dc.date.created | 2018-11-27 | - |
dc.date.issued | 2018-12 | - |
dc.description.abstract | We present, for the ground and first excited states of fulvene, the complete 3-D bond-path framework set B = {(p0,p1), (q0,q1), (r0,r1)} from the quantum theory of atoms in molecules (QTAIM) and BσH = {(pσH0,pσH1), (qσH0,qσH1), (r0,r1)} and Bσ = {(pσ0,pσ1), (qσ0,qσ1), (r0,r1)} from the stress tensor within the QTAIM partitioning. We find that both the QTAIM bond-path framework sets B = {(p0,p1), (q0,q1), (r0,r1)} and the stress tensor Bσ = {(pσ0,pσ1), (qσ0,qσ1), (r0,r1)} provide a quantitative 3-D rendering of the bonding that is consistent with understanding of the bonding provided by using Lewis structures. © 2018 Elsevier B.V | - |
dc.identifier.bibliographicCitation | CHEMICAL PHYSICS LETTERS, v.713, pp.125 - 131 | - |
dc.identifier.doi | 10.1016/j.cplett.2018.10.029 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.scopusid | 2-s2.0-85054781923 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/25276 | - |
dc.identifier.url | https://www.sciencedirect.com/science/article/pii/S0009261418308467?via%3Dihub | - |
dc.identifier.wosid | 000451062100020 | - |
dc.language | 영어 | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.title | QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | GRAPHICAL PROCESSING UNITS | - |
dc.subject.keywordPlus | QUANTUM-CHEMISTRY | - |
dc.subject.keywordPlus | CONICAL INTERSECTIONS | - |
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