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  • Title: A laboratory and theoretical study of protonated carbon disulfide, HSCS+.
    Author: McCarthy MC, Thaddeus P, Wilke JJ, Schaefer HF.
    Journal: J Chem Phys; 2009 Jun 21; 130(23):234304. PubMed ID: 19548724.
    Abstract:
    The rotational spectrum of protonated carbon disulfide, HSCS(+), has been detected in the centimeter-wave band in a molecular beam by Fourier transform microwave spectroscopy. Rotational and centrifugal distortion constants have been determined from ten transitions in the K(a)=0 ladder of the normal isotopic species, HS(13)CS(+), and DSCS(+). The present assignment agrees well with high-level coupled cluster calculations of the HSCS(+) structure, which, like earlier work, predict this isomer to be the ground state on the HCS(2) (+) potential energy surface; HCSS(+), an isomer with C(2v) symmetry, is predicted to lie more than 20 kcal/mol higher in energy. Other properties of HSCS(+) including its dipole moment, anharmonic vibrational frequencies, and infrared intensities have also been computed at the coupled cluster level of theory with large basis sets. Because carbon disulfide possesses a fairly large proton affinity, and because this nonpolar molecule may plausibly exist in astronomical sources, HSCS(+) is a good candidate for detection with radio telescopes in the submillimeter band where the stronger b-type transitions of this protonated cation are predicted to lie.
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