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

Roy, Tarun; Satpati, Sayon; Sinjari, Aland; Anoop, Anakuthil; Thimmakondu, Venkatesan S.; Ghosal, Subhas

doi:10.1021/acs.jpca.3c06828

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

Journal Article · Fri Feb 16 00:00:00 UTC 2024 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI: https://doi.org/10.1021/acs.jpca.3c06828 · OSTI ID:2470720

Roy, Tarun ^[1]; Satpati, Sayon ^[1]; Sinjari, Aland ^[2];

^[3];

^[4];

^[1]

National Institute of Technology Durgapur (India)
San Diego State University, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Indian Institute of Technology Kharagpur (India)
San Diego State University, CA (United States)

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 observations (error ~ 0.78%) which validates our theoretical methodology. Plausible isomerization processes happening among different isomers are examined using DFT and coupled-cluster methods. CASPT2 calculations have been performed for a few isomers exhibiting multireference characteristics. The second most stable isomer, 1-ethynyl-1λ³-magnesacycloprop-2-ene-2,3-diyl (2, ²A₁, μ = 2.54 D), is 146 kJ mol^–1 higher in energy than 1 and possibly the next promising candidate to be detected in the laboratory or in the interstellar medium in future.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: Government of India; National Science Foundation (NSF); USDOD; USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2470720

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 8 Vol. 128; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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

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