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EnglishIt will be demonstrated how quantum-chemical calculations can be used to assist experimental investigations in the eld of rotational spectroscopy. Examples will be given for the detection of new molecules based on high-accuracy predictions of the corresponding spectroscopic parameters, the determination of molecular geometries using rotational spectroscopy, the analysis of the hyperne pattern in experimental spectra, and the determination of absolute NMR scales based on experimentally determined nuclear spin-rotation constants.
| Titolo: | Interplay of theory and experiment in rotational spectroscopy |
| Autore/i: | J. Gauss; PUZZARINI, CRISTINA |
| Autore/i Unibo: | |
| Anno: | 2010 |
| Titolo del libro: | The 21st International Conference on High Resolution Molecular Spectroscopy |
| Pagina iniziale: | 123 |
| Pagina finale: | 123 |
| Abstract: | It will be demonstrated how quantum-chemical calculations can be used to assist experimental investigations in the eld of rotational spectroscopy. Examples will be given for the detection of new molecules based on high-accuracy predictions of the corresponding spectroscopic parameters, the determination of molecular geometries using rotational spectroscopy, the analysis of the hyperne pattern in experimental spectra, and the determination of absolute NMR scales based on experimentally determined nuclear spin-rotation constants. |
| Data prodotto definitivo in UGOV: | 28-feb-2011 |
| Appare nelle tipologie: | 4.02 Riassunto (Abstract) |
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