Abstract
Torsional–rotational contributions to the total energy of asymmetrically deuterated methanol CHD2OD have been computed by applying an internal axis method (IAM) Hamiltonian. Torsional energy and transition matrix elements for ΔK=±1 transitions have thereby been calculated up to the axial torsional quantum number K=15. Prediction of microwave transitions in the ground torsional states (e0, o1 and e1) have also been reported. These predictions are extremely valuable in identifying and measuring unobserved MW transitions. The computed data provide sensitive tests in the assignments of the high resolution far-infrared spectrum and optically pumped far-infrared laser lines in this molecular species. The spectroscopic parameters and predictions will be an useful kit for astrophysical detection of this molecular species in the interstellar space, which in turn might provide the D/H ratio.
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Schedule a callMore From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
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