DC Field | Value | Language |
---|---|---|
dc.contributor.author | Odde, S | - |
dc.contributor.author | Mhin, BJ | - |
dc.contributor.author | Lee, KH | - |
dc.contributor.author | Lee, HM | - |
dc.contributor.author | Tarakeshwar, P | - |
dc.contributor.author | Kim, KS | - |
dc.date.accessioned | 2016-04-01T01:54:21Z | - |
dc.date.available | 2016-04-01T01:54:21Z | - |
dc.date.created | 2009-03-20 | - |
dc.date.issued | 2006-06-29 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.other | 2006-OAK-0000006008 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/23968 | - |
dc.description.abstract | The hydration and dissociation phenomena of HF(H2O)(n) (n <= 10) clusters have been studied by using both the density functional theory with the 6-311++G**[sp] basis set and the Moller-Plesset second-order perturbation theory with the aug-cc-pVDZ+(2s2p/2s) basis set. The structures for n g 8 are first reported here. The dissociated form of the hydrogen-fluoric acid in HF( H2O) n clusters is found to be less stable at 0 K than the undissociated form until n = 10. HF may not be dissociated at 0 K solely by water molecules because the HF H bond is stronger than the OH H bond, against the expectation that the dissociated HF(H2O) n would be more stable than the undissociated one in the presence of a number of water molecules. The dissociation would be possible for only a fraction of a number of hydrated HF clusters by the Boltzmann distribution at finite temperatures. This is in sharp contrast to other hydrogen halide acids (HCl, HBr, HI) showing the dissociation phenomena at 0 K for n >= 4. The IR spectra of dissociated and undissociated structures of HF(H2O) n are compared. The structures and binding energies of HF( H2O) n are found to be similar to those of (H2O)(n+1). It is interesting that HF(H2O)(n=5,6,10) are slightly less stable compared with other sizes of clusters, just like the fact that (H2O)(n=6,7,11) are slightly less stable. The present study would be useful for the experimental/ spectroscopic investigation of not only the dissociation phenomena of HF but also the similarity of the HF-water clusters to the water clusters. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.subject | ANHARMONIC VIBRATIONAL SPECTROSCOPY | - |
dc.subject | PROTONATED WATER CLUSTERS | - |
dc.subject | AB-INITIO | - |
dc.subject | EXCESS ELECTRON | - |
dc.subject | GAS-PHASE | - |
dc.subject | IMIDAZOLIUM RECEPTOR | - |
dc.subject | INTERACTION ENERGIES | - |
dc.subject | SULFURIC-ACID | - |
dc.subject | LIQUID WATER | - |
dc.subject | I CLUSTERS | - |
dc.title | Hydration and dissociation of hydrogen fluoric acid (HF) | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/JP060149I | - |
dc.author.google | Odde, S | - |
dc.author.google | Mhin, BJ | - |
dc.author.google | Lee, KH | - |
dc.author.google | Lee, HM | - |
dc.author.google | Tarakeshwar, P | - |
dc.author.google | Kim, KS | - |
dc.relation.volume | 110 | - |
dc.relation.issue | 25 | - |
dc.relation.startpage | 7918 | - |
dc.relation.lastpage | 7924 | - |
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.25, pp.7918 - 7924 | - |
dc.identifier.wosid | 000238446500024 | - |
dc.date.tcdate | 2019-01-01 | - |
dc.citation.endPage | 7924 | - |
dc.citation.number | 25 | - |
dc.citation.startPage | 7918 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.citation.volume | 110 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-33746388764 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 32 | - |
dc.description.scptc | 31 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS SIMULATIONS | - |
dc.subject.keywordPlus | PROTONATED WATER CLUSTERS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | EXCESS ELECTRON | - |
dc.subject.keywordPlus | VIBRATIONAL-SPECTRA | - |
dc.subject.keywordPlus | SULFURIC-ACID | - |
dc.subject.keywordPlus | GAS-PHASE | - |
dc.subject.keywordPlus | ENERGETICS | - |
dc.subject.keywordPlus | HCL | - |
dc.subject.keywordPlus | (H2O)(N) | - |
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 | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
library@postech.ac.kr Tel: 054-279-2548
Copyrights © by 2017 Pohang University of Science ad Technology All right reserved.