The rotational spectrum of the bi-deuterated isotopologue of trans-formic acid, trans-DCOOD, was recorded at sub-Doppler resolution in the millimeter- and sub-millimeter-wave region using the Lamb-dip technique. The hyperfine structure due to the deuterium nuclei could be resolved and accurate hyperfine constants were derived. The experimental determination of the deuterium quadrupole-coupling constants was supported by high-level quantum-chemical calculations at the coupled-cluster level using large atomic-orbital basis sets. The Lamb-dip measurements were also supplemented by THz Doppler-limited measurements in order to extend the predictive capability of the available spectro- scopic parameters to higher frequencies, i.e., up to 5 THz.

The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations

CAZZOLI, GABRIELE;PUZZARINI, CRISTINA;
2011

Abstract

The rotational spectrum of the bi-deuterated isotopologue of trans-formic acid, trans-DCOOD, was recorded at sub-Doppler resolution in the millimeter- and sub-millimeter-wave region using the Lamb-dip technique. The hyperfine structure due to the deuterium nuclei could be resolved and accurate hyperfine constants were derived. The experimental determination of the deuterium quadrupole-coupling constants was supported by high-level quantum-chemical calculations at the coupled-cluster level using large atomic-orbital basis sets. The Lamb-dip measurements were also supplemented by THz Doppler-limited measurements in order to extend the predictive capability of the available spectro- scopic parameters to higher frequencies, i.e., up to 5 THz.
G. Cazzoli; C. Puzzarini; S. Stopkowicz; J. Gauss
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/98727
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