Document Type
Article
Publication Date
11-3-2020
Abstract
Highly reliable molecular properties have been computed for the [Al, S, O]x (x = 0, +1) molecular system. Spectroscopic parameters are predicted from analysis of each isomer’s 3D potential energy surface calculated using the explicitly correlated multireference configuration interaction method, including the Davidson correction (MRCI-F12+Q). These parameters provide an accurate prediction of spectroscopic data that can be used in laboratory and observational studies of these molecules. Linear-SAlO is expected to have a large permanent dipole moment suitable for detection in the circumstellar envelopes of large, evolved, oxygen-rich stars such as VY Canis Majoris, IK Tauri, and R Doradus. Frequencies are provided for rotational transitions originating from the most highly populated rotational state based on a Boltzmann distribution. Additionally, both linear isomers exhibit a flat potential along the bending angle and are predicted to have very low bending mode frequencies (<200 cm−1), complicating the spectra of these molecules.
Recommended Citation
Esposito V. J., Trabelsi T., Francisco J. S. “High level ab initio study of the energetic and spectroscopic properties of [Al,S,O]x (x=0,+1) and its potential for detection in space.” Astrophys. J., 903, 71 (2020). https://doi.org/10.3847/1538-4357/abb8d1
Copyright
American Astronomical Society
Included in
Biological and Chemical Physics Commons, Other Astrophysics and Astronomy Commons, Physical Chemistry Commons
Comments
This is a pre-copy-editing, author-produced PDF of an article accepted for publication in Astrophysical Journal, volume 903, in 2020 following peer review. This article may not exactly replicate the final published version. The definitive publisher-authenticated version is available online at https://doi.org/10.3847/1538-4357/abb8d1.