An overview of the theoretical background and computational requirements needed for the accurate evaluation of the spectroscopic parameters of relevance to rotational spectroscopy is given. The accuracy obtainable from state-of-the-art quantum chemical calculations is mainly discussed by means of significant examples, which also allows us to stress the importance of the interplay of theory and experiment in the field of rotational spectroscopy.
C. Puzzarini (2011). Computational Approach to Rotational Spectroscopy. HOBOKEN : John Wiley & Sons, Inc [10.1002/9781118008720.ch6].
Computational Approach to Rotational Spectroscopy
PUZZARINI, CRISTINA
2011
Abstract
An overview of the theoretical background and computational requirements needed for the accurate evaluation of the spectroscopic parameters of relevance to rotational spectroscopy is given. The accuracy obtainable from state-of-the-art quantum chemical calculations is mainly discussed by means of significant examples, which also allows us to stress the importance of the interplay of theory and experiment in the field of rotational spectroscopy.File in questo prodotto:
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