DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kumar, A | - |
dc.contributor.author | Park, M | - |
dc.contributor.author | Huh, JY | - |
dc.contributor.author | Lee, HM | - |
dc.contributor.author | Kim, KS | - |
dc.date.accessioned | 2016-04-01T01:48:05Z | - |
dc.date.available | 2016-04-01T01:48:05Z | - |
dc.date.created | 2009-03-20 | - |
dc.date.issued | 2006-11-16 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.other | 2006-OAK-0000006362 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/23730 | - |
dc.description.abstract | The hydrated structures, dissociation energies, thermodynamic quantities, infrared spectra, and electronic properties of alkali-metal hydroxides (MOH, M = Na and K) hydrated by up to six water molecules [MOH(H2O)(n=1-6)], are investigated by using the density functional theory and Moller-Plesset second-order perturbation theory. Further accurate analysis based on the coupled cluster theory with singles, doubles, and perturbative triples excitations is more consistent with the MP2 results. NaOH shows a peculiar trend in dissociation: it begins to form a partially dissociated structure for n = 3, and it dissociates for n = 4 and 6, whereas it is undissociated for n = 5. However, for n = 5, the dissociated structure is nearly isoenergetic to the undissociated structure. For KOH, it begins to show partial dissociation for n = 5, and complete dissociation for n = 6. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.subject | ALKALI-METAL HYDROXIDES | - |
dc.subject | AB-INITIO | - |
dc.subject | DISSOCIATION-ENERGIES | - |
dc.subject | IONIZATION-ENERGY | - |
dc.subject | GAS-PHASE | - |
dc.subject | BASIS-SET | - |
dc.subject | VIBRATIONAL FREQUENCIES | - |
dc.subject | PERTURBATION-THEORY | - |
dc.subject | MICROWAVE-SPECTRUM | - |
dc.subject | INFRARED SPECTRA | - |
dc.title | Hydration phenomena of sodium and potassium hydroxides by water molecules | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/JP063726B | - |
dc.author.google | Kumar, A | - |
dc.author.google | Park, M | - |
dc.author.google | Huh, JY | - |
dc.author.google | Lee, HM | - |
dc.author.google | Kim, KS | - |
dc.relation.volume | 110 | - |
dc.relation.issue | 45 | - |
dc.relation.startpage | 12484 | - |
dc.relation.lastpage | 12493 | - |
dc.contributor.id | 10051563 | - |
dc.relation.journal | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY A, v.110, no.45, pp.12484 - 12493 | - |
dc.identifier.wosid | 000241893900020 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 12493 | - |
dc.citation.number | 45 | - |
dc.citation.startPage | 12484 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.citation.volume | 110 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-33751234790 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 32 | - |
dc.description.scptc | 30 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | VIBRATIONAL FREQUENCIES | - |
dc.subject.keywordPlus | PERTURBATION-THEORY | - |
dc.subject.keywordPlus | MICROWAVE-SPECTRUM | - |
dc.subject.keywordPlus | INFRARED SPECTRA | - |
dc.subject.keywordPlus | ALKALI-METAL HYDROXIDES | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | DISSOCIATION-ENERGIES | - |
dc.subject.keywordPlus | IONIZATION-ENERGY | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | BASIS-SET | - |
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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