Thermodynamics and spectroscopic properties of C2H5CONH2 found in Sagittarius B2(N1)

Soumadip Banerjee,Avik Ghosh,Suniti Ghosh,Ria Sinha Roy,Tamalika Ash,Tanay Debnath,Abhijit K. Das

Computational and Theoretical Chemistry（2023）

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摘要

•Energetics and spectroscopic properties of low-lying isomers of propionamide have been computationally discussed.•Density functional theory and high-level Coupled-Cluster method have been utilized.•Three low-lying isomers of propionamide have energy differences within 1 eV.•Probability of finding isomer 1 in Sagittarius B2(N1) is maximum among the different isomers.•The propionamide isomer 1 is more electrophilic than others.•a-, b-and c-type rotational transitions are possible for the three isomers.

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关键词

Astrophysical molecule, DFT, Coupled Cluster, Thermodynamics, Spectroscopic properties

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