DC Field | Value | Language |
---|---|---|
dc.contributor.author | Shin, Dong Nam | ko |
dc.contributor.author | Jung, Kyung Hoon | ko |
dc.contributor.author | Ha, Tae Kyu | ko |
dc.date.accessioned | 2013-02-28T05:44:02Z | - |
dc.date.available | 2013-02-28T05:44:02Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 1998-01 | - |
dc.identifier.citation | JOURNAL OF MOLECULAR STRUCTURE, v.422, pp.229 - 235 | - |
dc.identifier.issn | 0166-1280 | - |
dc.identifier.uri | http://hdl.handle.net/10203/73070 | - |
dc.description.abstract | Ab initio calculations have been performed to examine the properties of the protonated fluoroform cation (CF3H2+). These calculations show that the global minimum for CF3H2+ is [CF2H ... FH](+) among three possible configurational isomers. This isomer is suggested to be an ion-dipole complex between CF2H+ and FH. The barrier to internal rotation of the bond between carbon of CF2H+ and fluorine of HF is calculated as 0.96 kcal mol(-1) at the MP2/6-31G(d,p) level of theory. The heat of formation of CF3H2+ at 298.15 K is estimated to be 60.6 kcal mol(-1) from the G2 calculation. (C) 1998 Elsevier Science B.V. | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.subject | ION-MOLECULE REACTIONS | - |
dc.subject | ELECTRON CORRELATION | - |
dc.subject | GAS-PHASE | - |
dc.subject | CLUSTERS | - |
dc.subject | ABINITIO | - |
dc.subject | METHANE | - |
dc.subject | 1ST-ROW | - |
dc.title | A theoretical study on the structure, internal rotation and heat of formation of the protonated fluoroform cation (CF3H2+) | - |
dc.type | Article | - |
dc.identifier.wosid | 000071777800025 | - |
dc.type.rims | ART | - |
dc.citation.volume | 422 | - |
dc.citation.beginningpage | 229 | - |
dc.citation.endingpage | 235 | - |
dc.citation.publicationname | JOURNAL OF MOLECULAR STRUCTURE | - |
dc.contributor.nonIdAuthor | Shin, Dong Nam | - |
dc.contributor.nonIdAuthor | Ha, Tae Kyu | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
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