Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium.

ABSTRACT: Polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles are believed to be widespread in different areas of the interstellar medium. However, the astronomical detection of specific aromatic molecules is extremely challenging. As a result, only a few aromatic molecules have been identified, and very little is known about how they are formed in different areas of the interstellar medium. Recently, McGuire et al. [Science 359, 202-205 (2018)] detected the simple aromatic molecule benzonitrile in Taurus Molecular Cloud-1. Although benzonitrile has been observed, the molecular mechanism for its formation is still unknown. In this study, we use quantum chemistry and ab initio molecular dynamics to model ionization processes of van der Waals clusters containing cyanoacetyle

SUBMITTER: Jose J 

PROVIDER: S-EPMC8126846 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature