Rotational spectroscopic characterisation of the [D2,C,S] system: an update from the laboratory and theory

Abstract

The synergy between high-resolution rotational spectroscopy and quantum-chemical calculations is essential for exploring future detection of molecules, especially when spectroscopy parameters are not available yet. By using highly correlated ab initio quartic force fields (QFFs) from explicitly correlated coupled cluster theory, a complete set of rotational constants and centrifugal distortion constants for D${}_2$CS and cis/trans-DCSD isomers have been produced. Comparing our new ab initio results for D${}_2$CS with new rotational spectroscopy laboratory data for the same species, the accuracy of the computed B and C rotational constants is within 0.1% while the A constant is only slightly higher. Additionally, quantum chemical vibrational frequencies are also provided, and these spectral reference data and new experimental rotational lines will provide additional references for potential observation of these deuterated sulfur species with either ground-based radio telescopes or space-based infrared observatories.

arXiv comment15 pages, 2 figures and 1 appendix table; published in Molecular Physics (Tim Lee Memorial Issue)

References in corpus (11)

• Our astrochemical heritage
• On the reservoir of sulphur in dark clouds : chemistry and elemental abundance reconciled
• Modeling Sulfur Depletion in Interstellar Clouds
• Detection of circumstellar CH2CHCN, CH2CN, CH3CCH and H2CS
• TMC-1, the starless core sulfur factory: Discovery of NCS, HCCS, H2CCS, H2CCCS, and C4S and detection of C5S
• Deuterated Thioformaldehyde in the Barnard 1 Cloud
• Accurate sub-millimetre rest-frequencies for HOCO${}^{+}$ and DOCO${}^{+}$ ions
• Laboratory spectroscopic study of isotopic thioformaldehyde, H${}_2$CS, and determination of its equilibrium structure
• H2CS deuteration maps towards the pre-stellar core L1544
• Accurate millimetre and submillimetre rest frequencies for $cis$- and $trans$-dithioformic acid, HCSSH
• HSCO${}^{+}$ and DSCO${}^{+}$: a multi-technique approach in the laboratory for the spectroscopy of interstellar ions

Cited by in corpus (1)

• Advancing spectroscopic understanding of HOCS${}^{+}$: Laboratory investigations and astronomical implications