DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, HM | - |
dc.contributor.author | Kim, J | - |
dc.contributor.author | Lee, S | - |
dc.contributor.author | Mhin, BJ | - |
dc.contributor.author | Kim, KS | - |
dc.date.accessioned | 2015-06-25T02:19:26Z | - |
dc.date.available | 2015-06-25T02:19:26Z | - |
dc.date.created | 2009-02-28 | - |
dc.date.issued | 1999-09-01 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.other | 2015-OAK-0000000884 | en_US |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/10743 | - |
dc.description.abstract | A number of conformers of aqua-K+ complexes, K+(H2O)(n) (n=1-10) have been investigated using high level ab initio calculations, to elucidate the structures and thermodynamic energies of the hydrated potassium ions. Since the coordination number of K+ is around six in the bulk water, the focus of the present study has been the n=5 and 6 clusters. In contrast to previous studies which have used only the enthalpies to compare against the experimental numbers, the present study also employs free energies. As a result, the predictions of a number of hitherto unknown conformers are in excellent agreement with the experimental results. The maximum coordination number for K+ in ligands containing O atoms is evaluated to be around eight from the energetics of structures possessing only the first hydration shell of water molecules around the K+ ion. It is of interest to note that the hydration of the K+ ion is less structured than that of the Na+ ion, since the water-water interaction becomes more important in the aqua-K+ clusters. The predicted vibrational frequencies of the aqua-K+ clusters reflect the H-bonding signature, and hence, could be utilized in the identification of the hydration structures of K+ in experiments. (C) 1999 American Institute of Physics. [S0021-9606(99)30533-X]. | - |
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 | Aqua-potassium(I) complexes: Ab initio study | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | en_US |
dc.identifier.doi | 10.1063/1.479702 | - |
dc.author.google | LEE, HM | en_US |
dc.author.google | KIM, J | en_US |
dc.author.google | KIM, KS | en_US |
dc.author.google | MHIN, BJ | en_US |
dc.author.google | LEE, S | en_US |
dc.relation.volume | 111 | en_US |
dc.relation.issue | 9 | en_US |
dc.relation.startpage | 3995 | en_US |
dc.relation.lastpage | 4004 | 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.111, no.9, pp.3995 - 4004 | - |
dc.identifier.wosid | 000082116000028 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 4004 | - |
dc.citation.number | 9 | - |
dc.citation.startPage | 3995 | - |
dc.citation.title | JOURNAL OF CHEMICAL PHYSICS | - |
dc.citation.volume | 111 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-0000726170 | - |
dc.embargo.liftdate | 9999-12-31 | - |
dc.embargo.terms | 9999-12-31 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 106 | - |
dc.type.docType | Article | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS SIMULATIONS | - |
dc.subject.keywordPlus | ENTROPY-DRIVEN STRUCTURES | - |
dc.subject.keywordPlus | CATION-PI INTERACTIONS | - |
dc.subject.keywordPlus | GAS-PHASE HYDRATION | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | TRANSMEMBRANE CHANNEL | - |
dc.subject.keywordPlus | SOLVATED GRAMICIDIN | - |
dc.subject.keywordPlus | WATER HEXAMER | - |
dc.subject.keywordPlus | VIBRATIONAL FREQUENCIES | - |
dc.subject.keywordPlus | POLARIZABLE WATER | - |
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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