DC Field | Value | Language |
---|---|---|
dc.contributor.author | Baik, Mu-Hyun | ko |
dc.contributor.author | Crystal, JB | ko |
dc.contributor.author | Friesner, RA | ko |
dc.date.accessioned | 2016-04-12T07:47:32Z | - |
dc.date.available | 2016-04-12T07:47:32Z | - |
dc.date.created | 2015-09-11 | - |
dc.date.created | 2015-09-11 | - |
dc.date.issued | 2002-11 | - |
dc.identifier.citation | INORGANIC CHEMISTRY, v.41, no.23, pp.5926 - 5927 | - |
dc.identifier.issn | 0020-1669 | - |
dc.identifier.uri | http://hdl.handle.net/10203/203370 | - |
dc.description.abstract | The diabatic couplings between the metal centers in M(Cp)(2)(0/+) (M = Fe, CO; Cp = C5H5) were evaluated using ab initio methods at the Hartree-Fock level of theory. Excellent agreement with the experimental estimate is found for the Fe(Cp)(2)(0/+) couple. For Co(Cp)(2)(0/+), the calculated numbers are substantially higher than the experimental estimates, suggesting that the latter may represent a considerable underestimate (a possibility mentioned in the experimental publication). | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.subject | ELECTRON-TRANSFER REACTIONS | - |
dc.subject | DYNAMICAL THEORY | - |
dc.title | Ab initio quantum calculation of the diabatic coupling matrix elements for the self-exchange redox couples M(Cp)(2)(0/+) (M = Fe, Co; Cp Cp = C5H5) | - |
dc.type | Article | - |
dc.identifier.wosid | 000179184200001 | - |
dc.identifier.scopusid | 2-s2.0-0037131904 | - |
dc.type.rims | ART | - |
dc.citation.volume | 41 | - |
dc.citation.issue | 23 | - |
dc.citation.beginningpage | 5926 | - |
dc.citation.endingpage | 5927 | - |
dc.citation.publicationname | INORGANIC CHEMISTRY | - |
dc.identifier.doi | 10.1021/ic025895q | - |
dc.contributor.localauthor | Baik, Mu-Hyun | - |
dc.contributor.nonIdAuthor | Crystal, JB | - |
dc.contributor.nonIdAuthor | Friesner, RA | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | ELECTRON-TRANSFER REACTIONS | - |
dc.subject.keywordPlus | DYNAMICAL THEORY | - |
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