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.
2011
Computational Strategies for Spectroscopy: from Small Molecules to Nano Systems
263
307
C. Puzzarini (2011). Computational Approach to Rotational Spectroscopy. HOBOKEN : John Wiley & Sons, Inc [10.1002/9781118008720.ch6].
C. Puzzarini
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/115974
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