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• W3097029370 startingPage "71" @default.
• W3097029370 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." @default.
• W3097029370 created "2020-11-09" @default.
• W3097029370 creator A5021764178 @default.
• W3097029370 creator A5029553936 @default.
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• W3097029370 date "2020-11-03" @default.
• W3097029370 modified "2023-10-17" @default.
• W3097029370 title "High-level Ab Initio Studies of the Spectroscopic Properties of Triatomic [Al, S, O]^<i>x</i> (<i>x</i> = 0, +1) and Its Potential for Detection in Space" @default.
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• W3097029370 doi "https://doi.org/10.3847/1538-4357/abb8d1" @default.
• W3097029370 hasPublicationYear "2020" @default.
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