In:
The Journal of Chemical Physics, AIP Publishing, Vol. 130, No. 23 ( 2009-06-21)
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 Ka=0 ladder of the normal isotopic species, HS13CS+, 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 HCS2+ potential energy surface; HCSS+, an isomer with C2v 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.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2009
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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