{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1360567183085649536.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1021/acs.jpca.7b05378"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b05378"}},{"identifier":{"@type":"PMID","@value":"28799753"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Theoretical Investigation of C–H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman, and Sum Frequency Generation Spectra of Ethanol"}],"description":[{"notation":[{"@value":"Using the flexible and polarizable model in the preceding paper, we performed comprehensive analysis of C-H stretching vibrations of ethanol and partially deuterated ones by molecular dynamics (MD) simulation. The overlapping band structures of the C-H stretching region including (i) methyl and methylene, (ii) the number of modes with Fermi resonances, and (iii) different trans/gauche conformers are disentangled by various analysis methods, such as isotope exchange, empirical potential parameter shift analysis, and separate calculations of conformers. The present analysis with MD simulation revealed unified assignment of infrared, Raman, and sum frequency generation (SFG) spectra. The analysis confirmed that the different conformers have significant influence on the assignment of CH"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380567183085649538","@type":"Researcher","foaf:name":[{"@value":"Lin Wang"}],"jpcoar:affiliationName":[{"@value":"Department\rof Chemistry, Graduate School of Science, Tohoku University, Aoba-ku, Sendai 980-8578, Japan"},{"@value":"Elements\rStrategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Kyoto 615-8520, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1420564276170695424","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"10421364"},{"@type":"NRID","@value":"1000010421364"},{"@type":"NRID","@value":"9000390433211"},{"@type":"NRID","@value":"9000016891008"},{"@type":"NRID","@value":"9000409786533"},{"@type":"NRID","@value":"9000404327748"},{"@type":"NRID","@value":"9000413772712"},{"@type":"NRID","@value":"9000303162860"},{"@type":"NRID","@value":"9000413772715"},{"@type":"NRID","@value":"9000023172635"},{"@type":"NRID","@value":"9000283645617"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/read0102996"}],"foaf:name":[{"@value":"Tatsuya Ishiyama"}],"jpcoar:affiliationName":[{"@value":"Department\rof Applied Chemistry, Graduate School of Science and Engineering, University of Toyama, Toyama 930-8555, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1420282801189209600","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"70252418"},{"@type":"NRID","@value":"1000070252418"},{"@type":"NRID","@value":"9000238246285"},{"@type":"NRID","@value":"9000275816698"},{"@type":"NRID","@value":"9000257925888"},{"@type":"NRID","@value":"9000261697281"},{"@type":"NRID","@value":"9000005457917"},{"@type":"NRID","@value":"9000356653607"},{"@type":"NRID","@value":"9000001309326"},{"@type":"NRID","@value":"9000261658069"},{"@type":"NRID","@value":"9000397852676"},{"@type":"NRID","@value":"9000255703207"},{"@type":"NRID","@value":"9000008653013"},{"@type":"NRID","@value":"9000006734776"},{"@type":"NRID","@value":"9000004946198"},{"@type":"NRID","@value":"9000364703267"},{"@type":"NRID","@value":"9000256483924"},{"@type":"NRID","@value":"9000003558789"},{"@type":"NRID","@value":"9000391831611"},{"@type":"NRID","@value":"9000305642626"},{"@type":"NRID","@value":"9000017574260"},{"@type":"NRID","@value":"9000257995217"},{"@type":"NRID","@value":"9000007143085"},{"@type":"NRID","@value":"9000256484073"},{"@type":"NRID","@value":"9000005478529"},{"@type":"NRID","@value":"9000347100727"},{"@type":"NRID","@value":"9000002119932"},{"@type":"NRID","@value":"9000255843549"},{"@type":"NRID","@value":"9000256457445"},{"@type":"NRID","@value":"9000256658245"},{"@type":"NRID","@value":"9000257925700"},{"@type":"NRID","@value":"9000255843545"},{"@type":"NRID","@value":"9000006734789"},{"@type":"NRID","@value":"9000364885215"},{"@type":"NRID","@value":"9000257925705"},{"@type":"NRID","@value":"9000399842447"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/Akihiro_Morita"}],"foaf:name":[{"@value":"Akihiro 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(ACS)"}],"prism:publicationDate":"2017-08-18","prism:volume":"121","prism:number":"36","prism:startingPage":"6701","prism:endingPage":"6712"},"reviewed":"false","url":[{"@id":"https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.7b05378"}],"createdAt":"2017-08-11","modifiedAt":"2023-04-22","project":[{"@id":"https://cir.nii.ac.jp/crid/1040000781899133952","@type":"Project","projectIdentifier":[{"@type":"KAKEN","@value":"16H04095"},{"@type":"JGN","@value":"JP16H04095"},{"@type":"URI","@value":"https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-16H04095/"}],"notation":[{"@language":"ja","@value":"水界面の分子構造とダイナミクスの解明および生体膜界面研究への展開"},{"@language":"en","@value":"Study of molecular structure and dynamics at water interfaces, and its application to  study of 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