Energetic and Spectroscopic Properties of Astrophysically Relevant MgC₄H Radicals Using High-Level Ab Initio Calculations.

ABSTRACT: Considering the importance of magnesium-bearing hydrocarbon molecules (MgC_nH; n = 2, 4, and 6) in the carbon-rich circumstellar envelopes (e.g., IRC+10216), a total of 28 constitutional isomers of MgC₄H have been theoretically investigated using density functional theory (DFT) and coupled-cluster 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, ²Σ⁺), is the global minimum geometry on the MgC₄H potential energy surface. The latter has been detected both in the laboratory and in the evolved carbon star, IRC+10216. The calculated spectroscopic data for 1 match well with the experimental

SUBMITTER: Roy T 

PROVIDER: S-EPMC10931511 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature