Anharmonic force field of cis - and trans -formic acid from high-level ab initio calculations, and analysis of resonance polyads
The quadratic, cubic, and semidiagonal quartic force fields of cis - and trans -formic acid have been calculated using three different levels of theory. They all give satisfactory results, including the one at the lowest level of theory which is the MP2 method employing a basis set of triple- ζ qual...
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| Veröffentlicht in: | The Journal of chemical physics 2007-04, Vol.126 (16), p.164305-164305-9 |
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| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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