Determination of the molecular dipole moment of bromofluoromethane: Microwave Stark spectra and ab initio calculations

Cazzoli, G.; Puzzarini, Cristina; Baldacci, A.; Baldan, Alessandro

doi:10.1016/j.jms.2006.11.004

Cited by 15 publications

(13 citation statements)

References 20 publications

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“…This is for instance the case of bromoand iodo-fluoromethane. 102,110 The predictive capabilities of CCSD(T) computations are demonstrated by the data collected in Table 3, where in both cases (especially, for iodine) it was important to properly account for relativistic effects. This is well demonstrated by the comparison of non-relativistic (nr) and relativistic values for CH 2 FI.…”

Section: Interplay Of Experiments and Theorymentioning

confidence: 99%

Rotational spectroscopy meets theory

Puzzarini

2013

Phys. Chem. Chem. Phys.

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Rotational spectroscopy is known to be a technique that is widely used to infer information on molecular structure and dynamics. In the last few decades, its role in the field of atmospheric and astrophysical investigations has rapidly grown. However, 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. This perspective provides an overview of the theoretical background and computational requirements needed for the accurate evaluation of the spectroscopic parameters of relevance to rotational spectroscopy. The role of theory in guiding and supporting experiment is detailed through a few examples, and the interplay of experiment and theory is discussed in terms of the information of physical and chemical interest that can be derived.

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Section: Interplay Of Experiments and Theorymentioning

confidence: 99%

Rotational spectroscopy meets theory

Puzzarini

2013

Phys. Chem. Chem. Phys.

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“…The recent joined work [9], derived from microwave and FTIR data, provided a further improvement of the ground and the first evaluation of the v 6 = 1, 2 and v 5 = 1 state constants. The dipole moment of the molecule, supported by accurate high-level ab initio computations, was determined from second-order microwave Stark spectroscopy [10].…”

Section: Introductionmentioning

confidence: 99%

High resolution FTIR spectroscopy of CH279BrF: Analysis of the ν8 fundamental band

Baldacci

Stoppa

Giorgianni

et al. 2008

Journal of Molecular Spectroscopy

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“…Bromofluoromethane has already been studied in our laboratory as the subject of a project aiming at a full characterization of its various isotopologues in order to determine its structural and spectroscopic properties [11][12][13][14]. CH 2 BrF has attracted our attention because halogen-containing species have some connection with stratospheric ozone depletion [15][16][17], but reliable experimental data for many halocarbons are still unavailable, especially for those containing bromine.…”

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confidence: 99%