Open Access System for Information Sharing

Login Library

 

Article
Cited 115 time in webofscience Cited 114 time in scopus
Metadata Downloads
Full metadata record
Files in This Item:
DC FieldValueLanguage
dc.contributor.authorOdde, S-
dc.contributor.authorMhin, BJ-
dc.contributor.authorLee, S-
dc.contributor.authorLee, HM-
dc.contributor.authorKim, KS-
dc.date.accessioned2015-06-25T02:21:07Z-
dc.date.available2015-06-25T02:21:07Z-
dc.date.created2009-02-28-
dc.date.issued2004-05-22-
dc.identifier.issn0021-9606-
dc.identifier.other2015-OAK-0000004228en_US
dc.identifier.urihttps://oasis.postech.ac.kr/handle/2014.oak/10796-
dc.description.abstractTo understand the mechanism of aqueous acid dissociation, which plays a fundamental role in aqueous chemistry, the ionic dissociation of HX acids (X=F, Cl, Br, and I) in water clusters up to hexamer is examined using density functional theory and Moller-Plesset second-order perturbation methods (MP2). Further accurate analysis based on the coupled clusters theory with singles and doubles excitations agrees with the MP2 results. The equilibrium structures, binding energies, electronic properties, stretching frequencies, and rotational constants of HX(H2O)(n) and X-(H3O)(+)(H2O)(n-1) are calculated. The dissociated structures of HF and HCl can be formed for ngreater than or equal to4, while those of HBr and HI can be formed for ngreater than or equal to3. Among these, the dissociated structures of HX (X=Cl, Br, and I) are more stable than the undissociated ones for ngreater than or equal to4, while such cases for HF would require much more than six water molecules, in agreement with previous reports. The IR spectra of stable clusters including anharmonic frequencies are predicted to facilitate IR experimental studies. Undissociated systems have X-H stretching modes which are highly redshifted by hydration. Dissociated hydrogen halides show three characteristic OH stretching modes of hydronium moiety, which are redshifted from the OH stretching modes of water molecules. (C) 2004 American Institute of Physics.-
dc.description.statementofresponsibilityopenen_US
dc.languageEnglish-
dc.publisherAMER INST PHYSICS-
dc.relation.isPartOfJOURNAL OF CHEMICAL PHYSICS-
dc.rightsBY_NC_NDen_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.0/kren_US
dc.titleDissociation chemistry of hydrogen halides in water-
dc.typeArticle-
dc.contributor.college화학과en_US
dc.identifier.doi10.1063/1.1711596-
dc.author.googleOdde, Sen_US
dc.author.googleMhin, BJen_US
dc.author.googleKim, KSen_US
dc.author.googleLee, HMen_US
dc.author.googleLee, Sen_US
dc.relation.volume120en_US
dc.relation.issue20en_US
dc.relation.startpage9524en_US
dc.relation.lastpage9535en_US
dc.contributor.id10051563en_US
dc.relation.journalJOURNAL OF CHEMICAL PHYSICSen_US
dc.relation.indexSCI급, SCOPUS 등재논문en_US
dc.relation.sciSCIen_US
dc.collections.nameJournal Papersen_US
dc.type.rimsART-
dc.identifier.bibliographicCitationJOURNAL OF CHEMICAL PHYSICS, v.120, no.20, pp.9524 - 9535-
dc.identifier.wosid000221268300012-
dc.date.tcdate2019-01-01-
dc.citation.endPage9535-
dc.citation.number20-
dc.citation.startPage9524-
dc.citation.titleJOURNAL OF CHEMICAL PHYSICS-
dc.citation.volume120-
dc.contributor.affiliatedAuthorKim, KS-
dc.identifier.scopusid2-s2.0-2942534414-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.wostc108-
dc.description.scptc108*
dc.date.scptcdate2018-10-274*
dc.type.docTypeArticle-
dc.subject.keywordPlusVIBRATIONAL-SPECTRA-
dc.subject.keywordPlusAB-INITIO-
dc.subject.keywordPlusELECTRONIC-PROPERTIES-
dc.subject.keywordPlusEXCESS ELECTRON-
dc.subject.keywordPlusPROTON-TRANSFER-
dc.subject.keywordPlusBASIS-SETS-
dc.subject.keywordPlusCLUSTERS-
dc.subject.keywordPlusDIMER-
dc.subject.keywordPlusHCL-
dc.subject.keywordPlusENERGETICS-
dc.relation.journalWebOfScienceCategoryChemistry, Physical-
dc.relation.journalWebOfScienceCategoryPhysics, Atomic, Molecular & Chemical-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalResearchAreaChemistry-
dc.relation.journalResearchAreaPhysics-

qr_code

  • mendeley

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Views & Downloads

Browse