Source:http://linkedlifedata.com/resource/pubmed/id/16942214
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| Predicate | Object |
|---|---|
| rdf:type | |
| lifeskim:mentions | |
| pubmed:issue |
5
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| pubmed:dateCreated |
2006-8-31
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| pubmed:abstractText |
Anharmonicity 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.
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| pubmed:language |
eng
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| pubmed:journal | |
| pubmed:status |
PubMed-not-MEDLINE
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| pubmed:month |
Aug
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| pubmed:issn |
0021-9606
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| pubmed:author | |
| pubmed:issnType |
Print
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| pubmed:day |
7
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| pubmed:volume |
125
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| pubmed:owner |
NLM
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| pubmed:authorsComplete |
Y
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| pubmed:pagination |
054308
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| pubmed:year |
2006
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| pubmed:articleTitle |
Vibrational analyses for CHFClBr and CDFClBr based on high level ab initio calculations.
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| pubmed:affiliation |
Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, 70569 Stuttgart, Germany. rauhut@theochem.uni-stuttgart.de
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| pubmed:publicationType |
Journal Article
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