Accurate AB initio calculation of the HCS/plus/ interstellar ion

Details Accurate AB initio calculation of the HCS/plus/ interstellar ion Accurate AB initio calculation of the HCS/plus/ interstellar ion

Jul 1981

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1981a%26a...100l..14c&link_type=abstract

Astronomy and Astrophysics, vol. 100, no. 2, July 1981, p. L14, L15. Centre National de la Recherche Scientifique

Astronomy and Astrophysics

Astrophysics

4

Interstellar Gas, Molecular Ions, Organic Sulfur Compounds, Dipole Moments, Molecular Rotation, Quantum Mechanics

Scientific paper

The equilibrium structure of the thioformyl ion HCS+ is determined by SCF+CI calculations, giving a value of 21.37GHz for the rotational constant Be. Taking into account the rotation-vibration corrections deduced from experimental data for HCP leads to B0 = 21.27 GHz and ν(1←2) = 85.08 GHz. The error bar of this calculation is estimated at 0.60 GHz, which supports the assignment of the B-line observed around 85.34 GHz in interstellar space. A value of μ = 2.2D is found for the corresponding dipole moment (origin at the center of mass).

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