DC Field | Value | Language |
---|---|---|
dc.contributor.author | Park, J | - |
dc.contributor.author | Kolaski, M | - |
dc.contributor.author | Lee, HM | - |
dc.contributor.author | Kim, KS | - |
dc.date.accessioned | 2015-06-25T02:21:01Z | - |
dc.date.available | 2015-06-25T02:21:01Z | - |
dc.date.created | 2009-02-28 | - |
dc.date.issued | 2004-08-15 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.other | 2015-OAK-0000004448 | en_US |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/10793 | - |
dc.description.abstract | We have carried out ab initio and density functional theory calculations of hydrated rubidium cations. The calculations involve a detailed evaluation of the structures, thermodynamic properties, and IR spectra of several plausible conformers of Rb+(H2O)(n=1-8) clusters. An extensive search was made to find out the most stable conformers. Since the water-water interactions are important in hydrated Rb+ complexes, we investigated the vibrational frequency shifts of the OH stretching modes depending on the number of water molecules and the presence/absence of outer-shell water molecules. The predicted harmonic and anharmonic vibrational frequencies of the aqua-Rb+ clusters reflect the H-bonding signature, and would be used in experimental identification of the hydrated structures of Rb+ cation. (C) 2004 American Institute of Physics. | - |
dc.description.statementofresponsibility | open | en_US |
dc.language | English | - |
dc.publisher | AMER INST PHYSICS | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL PHYSICS | - |
dc.rights | BY_NC_ND | en_US |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.0/kr | en_US |
dc.title | Insights into the structures, energetics, and vibrations of aqua-rubidium(I) complexes: Ab Initio study | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | en_US |
dc.identifier.doi | 10.1063/1.1772353 | - |
dc.author.google | Park, J | en_US |
dc.author.google | Kolaski, M | en_US |
dc.author.google | Kim, KS | en_US |
dc.author.google | Lee, HM | en_US |
dc.relation.volume | 121 | en_US |
dc.relation.issue | 7 | en_US |
dc.relation.startpage | 3108 | en_US |
dc.relation.lastpage | 3116 | en_US |
dc.contributor.id | 10051563 | en_US |
dc.relation.journal | JOURNAL OF CHEMICAL PHYSICS | en_US |
dc.relation.index | SCI급, SCOPUS 등재논문 | en_US |
dc.relation.sci | SCI | en_US |
dc.collections.name | Journal Papers | en_US |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL PHYSICS, v.121, no.7, pp.3108 - 3116 | - |
dc.identifier.wosid | 000222995300028 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 3116 | - |
dc.citation.number | 7 | - |
dc.citation.startPage | 3108 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 121 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-4344606382 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 32 | - |
dc.description.scptc | 29 | * |
dc.date.scptcdate | 2018-10-274 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | WATER CLUSTERS | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | IMIDAZOLIUM RECEPTOR | - |
dc.subject.keywordPlus | BINDING-ENERGIES | - |
dc.subject.keywordPlus | FLUORIDE ANION | - |
dc.subject.keywordPlus | HYDROGEN-BONDS | - |
dc.subject.keywordPlus | METAL-IONS | - |
dc.subject.keywordPlus | I CLUSTERS | - |
dc.subject.keywordPlus | SPECTRA | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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