Spectroscopic Properties of the Astrochemical Molecules [Al, O, Si] x (x = 0, +1)

Abstract

Aluminum and silicon are present in large quantities in the interstellar medium, making the triatomic species consisting of both elements intriguing with regard to the foundations of astrochemistry. Spectroscopic parameters have been calculated via high-level ab initio methods to assist with laboratory and observational detection of [Al, O, Si] x (x = 0,+1). All [Al, O, Si] x (x = 0,+1) isomers exist in the linear geometry, with linear AlOSi (X 2Π) and linear AlOSi+ (X 1Δ) being the most stable neutral and cationic species, respectively. Formation of the neutral species most likely occurs via reaction of AlO/SiO on an Si/Al dust grain surface, respectively. The cation molecules may form via ion–neutral reaction or as a consequence of photoionization. The rotational frequencies of linear AlOSi (X 2Π) have been calculated using vibrationally corrected rotational constants and centrifugal distortion to lead experimental and observational radio detection. The rotational frequencies are discussed for three temperatures indicative of various astronomical environments: the central circumstellar envelope (CSE) (100 K), outer CSE (30 K), and the interstellar medium (3 K). At 100 K, the lines originating from J′ > 30 are the best candidates for detection via ground-based telescope. Anharmonic vibrational analysis revealed various Fermi resonances that may complicate the vibrational spectrum of linear AlOSi (X 2Π). Finally, electronic spectroscopy may be the best means for laboratory detection of linear AlOSi (X 2Π), due to the presence of two overlapping electronic transitions with large oscillator strengths occurring at approximately 250 nm.