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pubmed-article:16942214rdf:typepubmed:Citationlld:pubmed
pubmed-article:16942214lifeskim:mentionsumls-concept:C0441889lld:lifeskim
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pubmed-article:16942214pubmed:issue5lld:pubmed
pubmed-article:16942214pubmed:dateCreated2006-8-31lld:pubmed
pubmed-article:16942214pubmed:abstractTextAnharmonicity corrections to the harmonic vibrational spectra of CHFClBr and its deuterated isotopomer were computed by means of variational and perturbational approaches. A comparison of both methods is provided. Based on CCSD(T)/aug-cc-pVTZ electronic structure calculations excellent agreement with experimental data was obtained. Absolute mean deviations are in the range of about 4 cm(-1) for the fundamental modes, while slightly larger values of about 7 cm(-1) were found for the first vibrational overtones. In addition, vibrationally averaged structural parameters are provided for both molecules. The calculations will serve as a future starting point for parity-violation effects in vibrational transitions in these chiral molecules.lld:pubmed
pubmed-article:16942214pubmed:languageenglld:pubmed
pubmed-article:16942214pubmed:journalhttp://linkedlifedata.com/r...lld:pubmed
pubmed-article:16942214pubmed:statusPubMed-not-MEDLINElld:pubmed
pubmed-article:16942214pubmed:monthAuglld:pubmed
pubmed-article:16942214pubmed:issn0021-9606lld:pubmed
pubmed-article:16942214pubmed:authorpubmed-author:BaroneVincenz...lld:pubmed
pubmed-article:16942214pubmed:authorpubmed-author:RauhutGuntram...lld:pubmed
pubmed-article:16942214pubmed:authorpubmed-author:Schwerdtfeger...lld:pubmed
pubmed-article:16942214pubmed:issnTypePrintlld:pubmed
pubmed-article:16942214pubmed:day7lld:pubmed
pubmed-article:16942214pubmed:volume125lld:pubmed
pubmed-article:16942214pubmed:ownerNLMlld:pubmed
pubmed-article:16942214pubmed:authorsCompleteYlld:pubmed
pubmed-article:16942214pubmed:pagination054308lld:pubmed
pubmed-article:16942214pubmed:year2006lld:pubmed
pubmed-article:16942214pubmed:articleTitleVibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations.lld:pubmed
pubmed-article:16942214pubmed:affiliationInstitut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany. rauhut@theochem.uni-stuttgart.delld:pubmed
pubmed-article:16942214pubmed:publicationTypeJournal Articlelld:pubmed