Energetic and Spectroscopic Properties of Astrophysically Relevant MgC4H Radicals Using High-Level Ab Initio Calculations
Tarun Roy,
Sayon Satpati,
Aland Sinjari
et al.
Abstract:Considering the importance of magnesium-bearing hydrocarbon molecules (MgC n H; n = 2, 4, and 6) in the carbonrich circumstellar envelopes (e.g., IRC+10216), a total of 28 constitutional isomers of MgC 4 H have been theoretically investigated using density functional theory (DFT) and coupledcluster methods. The zero-point vibrational energy corrected relative energies at the ROCCSD(T)/cc-pCVTZ level of theory reveal that the linear isomer, 1-magnesapent-2,4-diyn-1-yl (1, 2 Σ + ), is the global minimum geometry… Show more
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