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 (2011). The rotational spectrum of trans-DCOOD: Lamb-dip measurements, THz spectroscopy and quantum-chemical calculations. CHEMICAL PHYSICS LETTERS, 502, 42-47 [10.1016/j.cplett.2010.12.023].
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
