The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations

Gabriele Cazzoli (1) , Cristina Puzzarini (2) , Stella Stopkowicz (3) , Jürgen Gauss (3)

1 Dip. Chimica "G. Ciamician"
2 UNIBO - Alma Mater Studiorum Università di Bologna = University of Bologna
3 Universität Mainz

The hyperfine structure in the rotational spectra of six isotopic species of bromofluoromethane, namely CH2{79}BrF, CH2{81}BrF, CDH{79}BrF, CDH{81}BrF, CD2{79}BrF, and CD2{81}BrF, has been investigated using the Lamb-dip technique in the submillimeter-wave frequency range. Measurements as well as assignment procedures have been supported by high-level quantum-chemical calculations of the hyperfine parameters at the coupled-cluster level. For all species, the accuracy of the determined rotational and centrifugal distortion constants as well as the bromine quadrupole-coupling constants have been improved with respect to available literature data, whereas the full bromine quadrupole-coupling tensor for the monodeuterated species and the bromine spin-rotation constants for all isotopologues have been determined for the first time.

Mots clés: Physical Sciences

Gabriele Cazzoli, Cristina Puzzarini, Stella Stopkowicz, Jürgen Gauss. The hyperfine structure in the rotational spectra of bromofluoromethane: Lamb-dip technique and quantum-chemical calculations. Molecular Physics, 2008, 106 (09-10), pp.1181-1192. ⟨10.1080/00268970802056052⟩. ⟨hal-00513193⟩