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Rotational spectroscopic characterisation of the [D2,C,S] system: an update from the laboratory and theory.
- Source :
- Molecular Physics; Apr2024, Vol. 122 Issue 7/8, p1-8, 8p
- Publication Year :
- 2024
-
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 $ {D2CS} $ D 2 CS and cis/trans-DCSD isomers have been produced. Comparing our new ab initio results for $ {D_2CS} $ 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. [ABSTRACT FROM AUTHOR]
- Subjects :
- RADIO telescopes
MOLECULAR spectroscopy
AB-initio calculations
Subjects
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 122
- Issue :
- 7/8
- Database :
- Complementary Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 177164844
- Full Text :
- https://doi.org/10.1080/00268976.2023.2280762