DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, EC | - |
dc.contributor.author | Lee, HM | - |
dc.contributor.author | Tarakeshwar, P | - |
dc.contributor.author | Kim, KS | - |
dc.date.accessioned | 2015-06-25T02:20:42Z | - |
dc.date.available | 2015-06-25T02:20:42Z | - |
dc.date.created | 2009-02-28 | - |
dc.date.issued | 2003-10-15 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.other | 2015-OAK-0000003715 | en_US |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/10783 | - |
dc.description.abstract | Owing to the utility of redox phenomena of silver in many chemical systems, it is important to understand the coordination chemistry of Ag+ ion and hence the hydration structure. The lowest-energy conformations of Ag+(H2O)(1-6) are sensitive to the calculation method employed. The coordination number (N-c) of Ag+(H2O)(n) is predicted to be 2 for n=2-6 at the density functional theory level, while the N-c for n=3-5 is 3, and that for n=6 is 4 at the second-order Moller-Plesset perturbation level. Further accurate analysis based on coupled-cluster singles and doubles theory with perturbative corrections for triple excitations agrees with the MP2 results except that N-c of 4 is also as competitive as N-c of 3 for n=5. To identify the correct N-c, it would be useful to facilitate the IR experimental characterization. We thus provide the OH spectra for various possible structures. It is interesting to note that the hydration chemistry of Ag+ ion is somewhat different from that of alkali metal ions. (C) 2003 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 | Structures, energies, and spectra of aqua-silver (I) complexes | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | en_US |
dc.identifier.doi | 10.1063/1.1607962 | - |
dc.author.google | Lee, EC | en_US |
dc.author.google | Lee, HM | en_US |
dc.author.google | Kim, KS | en_US |
dc.author.google | Tarakeshwar, P | en_US |
dc.relation.volume | 119 | en_US |
dc.relation.issue | 15 | en_US |
dc.relation.startpage | 7725 | en_US |
dc.relation.lastpage | 7736 | 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.119, no.15, pp.7725 - 7736 | - |
dc.identifier.wosid | 000185703100013 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 7736 | - |
dc.citation.number | 15 | - |
dc.citation.startPage | 7725 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 119 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-0242273213 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 48 | - |
dc.description.scptc | 51 | * |
dc.date.scptcdate | 2018-10-274 | * |
dc.type.docType | Review | - |
dc.subject.keywordPlus | VIBRATIONAL PREDISSOCIATION SPECTROSCOPY | - |
dc.subject.keywordPlus | MECHANICAL PROBABILISTIC STRUCTURE | - |
dc.subject.keywordPlus | COLLISION-INDUCED DISSOCIATION | - |
dc.subject.keywordPlus | DIP INFRARED-SPECTROSCOPY | - |
dc.subject.keywordPlus | TRANSITION-METAL IONS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | WATER CLUSTERS | - |
dc.subject.keywordPlus | BINDING-ENERGIES | - |
dc.subject.keywordPlus | ELECTRONIC-PROPERTIES | - |
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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