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DC Field | Value | Language |
---|---|---|
dc.citation.number | 21 | - |
dc.citation.startPage | 214303 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 158 | - |
dc.contributor.author | Kwon, Hyejin | - |
dc.contributor.author | Osawa, Koji | - |
dc.contributor.author | Seol, Jin Gyu | - |
dc.contributor.author | Sung, Siheon | - |
dc.contributor.author | Kim, Doseok | - |
dc.contributor.author | Kim, Yung Sam | - |
dc.date.accessioned | 2023-12-21T12:36:32Z | - |
dc.date.available | 2023-12-21T12:36:32Z | - |
dc.date.created | 2023-08-24 | - |
dc.date.issued | 2023-06 | - |
dc.description.abstract | The coupling between the symmetric (v(s)) and antisymmetric (v(a)) OD stretch modes of monomeric D2O in CHCl3 is investigated using polarization-dependent two-dimensional infrared (2D IR) spectroscopy supported by numerical 2D IR simulations based on the exciton-band theory. The relationship between the local modes' and the exciton states' parameters is systematically studied, including center frequencies, diagonal anharmonicities, coupling, and off-diagonal anharmonicity. The mean coupling between v(s) and v(a) is accurately evaluated to be -49.96 +/- 0.14 cm(-1). The degree of relaxation in the harmonic approximation is quantified, and the angle between the exciton-state dipoles is accurately evaluated to be 101.4 degrees +/- 3.6 degrees. In addition, the effect of the local-mode frequency correlation on the resulting exciton-state frequency correlation and the spectral shape of the linear and 2D IR spectra are also investigated. | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.158, no.21, pp.214303 | - |
dc.identifier.doi | 10.1063/5.0142700 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.scopusid | 2-s2.0-85160769498 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/65191 | - |
dc.identifier.wosid | 001033564200016 | - |
dc.language | 영어 | - |
dc.publisher | AIP Publishing | - |
dc.title | Systematic investigation of coupling between symmetric and antisymmetric stretches of D2O in CHCl3 by 2D IR | - |
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 | 2-DIMENSIONAL INFRARED-SPECTROSCOPY | - |
dc.subject.keywordPlus | VIBRATIONAL-ENERGY TRANSFER | - |
dc.subject.keywordPlus | HYDROGEN-BOND | - |
dc.subject.keywordPlus | WATER-MOLECULES | - |
dc.subject.keywordPlus | IONIC LIQUIDS | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | PEPTIDES | - |
dc.subject.keywordPlus | HOD | - |
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