Computational Protocol for the Identification of Candidates for Radioastronomical Detection and Its Application to the C₃H₃NO Family of Isomers.

ABSTRACT: The C₃H₃NO family of isomers is relevant in astrochemistry, even though its members are still elusive in the interstellar medium. To identify the best candidate for astronomical detection within this family, we developed a new computational protocol based on the minimum-energy principle. This approach aims to identify the most stable isomer of the family and consists of three steps. The first step is an extensive investigation that characterizes the vast number of compounds having the C₃H₃NO chemical formula, employing density functional theory for this purpose. The second step is an energy refinement, which is used to select isomers and relies on coupled cluster theory. The last step is a structural improvement with a final energy refinement tha

SUBMITTER: Alessandrini S 

PROVIDER: S-EPMC10096335 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature