Other
Scientific paper
Jun 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009mss..confete11m&link_type=abstract
"International Symposium On Molecular Spectroscopy, 64th Meeting, Held 22-26 June, 2009 at Ohio State University. http://molspec
Other
Radicals And Ions
Scientific paper
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 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, vibrational frequencies, and infrared intensities have also been calculated at the CCSD(T)/cc-pwCVQZ level of theory. Because carbon disulfide possesses a fairly large proton affinity, and because this nonpolar molecule may plausible exist in astronomical sources, HSCS^+ is a good candidate for detection with radio telescopes in the sub-millimeter band where the stronger b-type transitions of this protonated cation are predicted to lie.
McCarthy Mary C.
Schaefer Henry F. Schaefer III
Thaddeus Patrick
Wilke Jeremiah J.
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