Rotational spectroscopy is known to be a technique widely used to infer information on molecular structure and properties. Several are the challenging aspects in rotational spectroscopy, since the detection and analysis of spectra as well as interpretation of obtained results are not at all straightforward. Quantum chemistry has reached such an accuracy that can be used to disentangle these challenging situations by guiding the experimental investigation, assisting in the determination of the spectroscopic parameters, and extracting information of chemical interest.  An overview of the theoretical background and of the computational requirements needed for the accurate evaluation of the spectroscopic parameters of relevance to rotational spectroscopy investigations is provided. The interplay of experiment and theory is discussed in terms of the information of physical and chemical interest that can be derived.  Particular emphasis will be given to the determination of accurate molecular structures.

Quantum chemical calculation of molecular properties of relevance to rotational spectroscopy

248th National Meeting (2014)

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