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AlOSO: Spectroscopy and Structure of a New Group of Astrochemical Molecules.
- Source :
-
Astrophysical Journal . 4/16/2022, Vol. 930 Issue 1, p1-10. 10p. - Publication Year :
- 2022
-
Abstract
- With the ever-increasing detection of sulfur-bearing molecules and the high abundance and refractory nature of aluminum, the [Al, S, O2] isomers may play an important role in the gas-phase chemistry of circumstellar envelopes and the chemistry on the surface of dust grains. High-level theoretical exploration of the [Al, S, O2] molecular system yielded five isomers, and predictions of their rotational, vibrational, and electronic spectroscopic properties are provided to inform experimental and observational searches. Cis-AlOSO and diamond isomers are isoenergetic and connected via a very small (âĽ1 kcal molâ'1) transition-state barrier. These isomers may act as intermediates along the chemical pathway between Al + SO2 and AlO + SO. Other isomers OAlOS and SAlO2 are stable relative to their corresponding dissociation asymptotes. Large permanent dipole moments of 2.521 D (cis-AlOSO), 1.239 D (diamond), and 5.401 D (OAlOS) predict strong rotational transitions and indicate these molecules as prime candidates for experimental study. Due to the low transition-state barrier, mixing of the vibrational levels is anticipated, complicating the vibrational spectrum. Electronic spectroscopy may be used as a means to differentiate between the two isomers. Strong electronic transitions are predicted to occur in the 200â€"300 nm range for cis-AlOSO and diamond. Simulated electronic absorption spectra provide a starting point for experimental characterization and spectral deconvolution of these isomers. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 0004637X
- Volume :
- 930
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Astrophysical Journal
- Publication Type :
- Academic Journal
- Accession number :
- 156677349
- Full Text :
- https://doi.org/10.3847/1538-4357/ac6178