There are no files associated with this item.
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 3815 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 3808 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY B | - |
dc.citation.volume | 110 | - |
dc.contributor.author | Singh, Nongmaithem Jiten | - |
dc.contributor.author | Yi, Hai-Bo | - |
dc.contributor.author | Min, Seung Kyu | - |
dc.contributor.author | Park, Mina | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-22T10:07:33Z | - |
dc.date.available | 2023-12-22T10:07:33Z | - |
dc.date.created | 2015-09-01 | - |
dc.date.issued | 2006-03 | - |
dc.description.abstract | The structures, stabilities, thermodynamic quantities, dissociation energies, infrared spectra, and electronic properties of CsF hydrated by water molecules are investigated by using density functional theory, Moller-Plesset second-order perturbation theory (MP2), coupled cluster theory with singles, doubles, and perturbative triples excitations (CCSD(T)), and A initio molecular dynamic (AIMD) simulations. It is revealed that at 0 K three water molecules (as a global minimum structure) begin to half-dissociate the Cs-F, and six water molecules (though not a global minimum energy structure) can dissociate it. By the combination of the accurate CCSD(T) conformational energies for Cs(H2O)(6) at 0 K with the AIMD thermal energy contribution, it reveals that the half-dissociated structure is the most stable at 0 K, but this structure (which is still the most stable) changes to the dissociated structure above 50 K. The spectra of CsF(H2O)(1-6) from MP2 calculations and the power spectra of CsF(H2O)(6) from 50 and 100 K AIMD simulations are also reported. | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY B, v.110, no.8, pp.3808 - 3815 | - |
dc.identifier.doi | 10.1021/jp054859k | - |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.scopusid | 2-s2.0-33644913132 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/16543 | - |
dc.identifier.url | http://pubs.acs.org/doi/abs/10.1021/jp054859k | - |
dc.identifier.wosid | 000235944300044 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Dissolution nature of cesium fluoride by water molecules | - |
dc.type | Article | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | VIBRATIONAL-SPECTRA | - |
dc.subject.keywordPlus | EXCESS ELECTRON | - |
dc.subject.keywordPlus | ALKALI-HALIDES | - |
dc.subject.keywordPlus | I CLUSTERS | - |
dc.subject.keywordPlus | SOLVENT REARRANGEMENT | - |
dc.subject.keywordPlus | IMIDAZOLIUM RECEPTOR | - |
dc.subject.keywordPlus | EXCITED ELECTRON | - |
dc.subject.keywordPlus | AQUEOUS-SOLUTION | - |
dc.subject.keywordPlus | PI-SYSTEMS | - |
Items in Repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Tel : 052-217-1404 / Email : scholarworks@unist.ac.kr
Copyright (c) 2023 by UNIST LIBRARY. All rights reserved.
ScholarWorks@UNIST was established as an OAK Project for the National Library of Korea.