Theoretical Rotational and Vibrational Spectral Data for the Hypermagnesium Oxide Species Mg2O and Mg2O+
Athena R. Flint,
Brent R. Westbrook,
Ryan C. Fortenberry
Abstract:While magnesium is astronomically observed in small molecules, it largely serves as a contributor to silicate grains, though how these grains form is not well‐understood. The smallest hypermagnesium oxide compounds (Mg2O/Mg2O+) may play a role in silicate formation, but little vibrational reference data exist. As such, anharmonic spectroscopic data are computed for X 1Σ+g Mg2O, ã 3Σ+u Mg2O, and X2Σ+g Mg2O+ using quartic force fields (QFFs). Explicitly‐correlated coupled‐cluster QFFs for the neutral species per… Show more
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