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민승규

Min, Seung Kyu
Theoretical/Computational Chemistry Group for Excited State Phenomena
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dc.citation.endPage 1141 -
dc.citation.number 9-12 -
dc.citation.startPage 1128 -
dc.citation.title MOLECULAR PHYSICS -
dc.citation.volume 117 -
dc.contributor.author Filatov, Michael -
dc.contributor.author Min, Seung Kyu -
dc.contributor.author Kim, Kwang S. -
dc.date.accessioned 2023-12-21T19:08:43Z -
dc.date.available 2023-12-21T19:08:43Z -
dc.date.created 2018-12-05 -
dc.date.issued 2019-06 -
dc.description.abstract The dynamics of the ring opening in the (Formula presented.) state of cyclohexa-1,3-diene (CHD) is studied by a new direct mixed quantum-classical non-adiabatic dynamics approach which employs the decoherence-induced surface hopping based on the exact factorisation (DISH-XF) molecular dynamics method in connection with the state-interaction state-averaged spin-restricted ensemble-referenced Kohn–Sham (SI-SA-REKS, or SSR) electronic structure method. The critical species on the (Formula presented.) and (Formula presented.) PESs of CHD were studied using the SSR method and the minimum energy pathways (MEPs) were optimised. The obtained vertical excitation energies are in good agreement (within ca. 5–6 kcal/mol) with the experimental values. The optimised geometry of the (Formula presented.) / (Formula presented.) minimum energy conical intersection (MECI) agrees well with the previously obtained MSPT2 geometry. The DISH-XF/SSR non-adiabatic molecular dynamics (NAMD) simulations of ring opening in CHD predict the (Formula presented.) exponential decay constant (Formula presented.) fs in a reasonable agreement with an experimental estimate (230±30 fs). The calculated product branching ratio (CHD:HT = 64:36) is in agreement with the recent experimental measurement (70:30). The NAMD trajectories are analysed in terms of the vibrational normal modes and the obtained branching ratio is explained by persistent stretching of the fissile bond when the trajectories propagate on the (Formula presented.) PES. -
dc.identifier.bibliographicCitation MOLECULAR PHYSICS, v.117, no.9-12, pp.1128 - 1141 -
dc.identifier.doi 10.1080/00268976.2018.1519200 -
dc.identifier.issn 0026-8976 -
dc.identifier.scopusid 2-s2.0-85053254461 -
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/25398 -
dc.identifier.url https://www.tandfonline.com/doi/full/10.1080/00268976.2018.1519200 -
dc.identifier.wosid 000468552600009 -
dc.language 영어 -
dc.publisher TAYLOR & FRANCIS LTD -
dc.title Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method -
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.keywordAuthor Non-adiabatic molecular dynamics -
dc.subject.keywordAuthor decoherence-induced surface hopping -
dc.subject.keywordAuthor ensemble density-functional theory -
dc.subject.keywordAuthor conical intersections -
dc.subject.keywordAuthor photochemical ring opening -
dc.subject.keywordPlus PHOTOISOMERIZATION REACTION -
dc.subject.keywordPlus POTENTIAL-ENERGY SURFACES -
dc.subject.keywordPlus REFERENCED KOHN-SHAM -
dc.subject.keywordPlus GRAPHICAL PROCESSING UNITS -
dc.subject.keywordPlus SELF-CONSISTENT-FIELD -
dc.subject.keywordPlus FRACTIONALLY OCCUPIED STATES -
dc.subject.keywordPlus INITIO MOLECULAR-DYNAMICS -
dc.subject.keywordPlus QUANTUM-CHEMISTRY -
dc.subject.keywordPlus CONICAL INTERSECTIONS -
dc.subject.keywordPlus EXCITED-STATES -

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