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.
Interplay of theory and experiment in rotational spectroscopy / J. Gauss; C. Puzzarini. - STAMPA. - (2010), pp. 123-123. (Intervento presentato al convegno The 21st International Conference on High Resolution Molecular Spectroscopy tenutosi a Poznan nel 7-11 settembre 2010).
Interplay of theory and experiment in rotational spectroscopy
PUZZARINI, CRISTINA
2010
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
