DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Dongsup | ko |
dc.contributor.author | Klein, ML | ko |
dc.date.accessioned | 2013-03-02T16:22:21Z | - |
dc.date.available | 2013-03-02T16:22:21Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2000-11 | - |
dc.identifier.citation | JOURNAL OF PHYSICAL CHEMISTRY B, v.104, no.43, pp.10074 - 10079 | - |
dc.identifier.issn | 1089-5647 | - |
dc.identifier.uri | http://hdl.handle.net/10203/74418 | - |
dc.description.abstract | We have investigated one of the strongest superacid systems, SbF5 in liquid HF, by ab initio molecular dynamics simulation. In dilute solution a barrierless, diffusion-limited fluorination reaction takes place to form the SbF6- anion and H2F+ cation. The initial contact ion pair evolves to become a fully separated ion pair by a series of stepwise, incoherent proton jumps. On average, the SbF6- anion had an octahedral structure with the average bond length of 1.9 Angstrom. The cationic species is a protonated HF chain, which mediates the fast proton jump process. | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | LIQUID-HYDROGEN FLUORIDE | - |
dc.subject | MONTE-CARLO SIMULATIONS | - |
dc.subject | ELECTRON-DIFFRACTION | - |
dc.subject | EXCESS PROTON | - |
dc.subject | WATER | - |
dc.subject | ACID | - |
dc.subject | PSEUDOPOTENTIALS | - |
dc.subject | IONIZATION | - |
dc.subject | MECHANISM | - |
dc.subject | SOLVATION | - |
dc.title | Ab initio molecular dynamics study of the superacid system SbF5/HF solution | - |
dc.type | Article | - |
dc.identifier.wosid | 000165197900020 | - |
dc.identifier.scopusid | 2-s2.0-0034322615 | - |
dc.type.rims | ART | - |
dc.citation.volume | 104 | - |
dc.citation.issue | 43 | - |
dc.citation.beginningpage | 10074 | - |
dc.citation.endingpage | 10079 | - |
dc.citation.publicationname | JOURNAL OF PHYSICAL CHEMISTRY B | - |
dc.identifier.doi | 10.1021/jp002619t | - |
dc.contributor.localauthor | Kim, Dongsup | - |
dc.contributor.nonIdAuthor | Klein, ML | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | LIQUID-HYDROGEN FLUORIDE | - |
dc.subject.keywordPlus | MONTE-CARLO SIMULATIONS | - |
dc.subject.keywordPlus | ELECTRON-DIFFRACTION | - |
dc.subject.keywordPlus | EXCESS PROTON | - |
dc.subject.keywordPlus | WATER | - |
dc.subject.keywordPlus | ACID | - |
dc.subject.keywordPlus | PSEUDOPOTENTIALS | - |
dc.subject.keywordPlus | IONIZATION | - |
dc.subject.keywordPlus | MECHANISM | - |
dc.subject.keywordPlus | SOLVATION | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.