Theoretical Investigation of Dissociative Electron Attachment of Acrylonitrile

Abstract

Dissociative electron attachment (DEA) of acrylonitrile (C2H3CN) is investigated theoretically for two dominant anions CN- and C3N- for the electron impact energy range of 0-20 eV. The present low-energy DEA calculations are performed using the UK molecular R-matrix code using Quantemol-N. We have performed static exchange polarization (SEP) calculations by employing a cc-pVTZ basis set. Furthermore, present DEA cross-sections along with the appearance potential find good agreement with the three measurements reported many decades ago by Sugiura et al. [J. Mass Spectrom. Soc. Jpn. 1966, 14(4), 187-200], Tsuda et al. [Bull. Chem. Soc. Jpn. 1973, 46 (8), 2273-2277] and Heni and Illenberger [Int. J. Mass Spectrom. Ion Process. 1986, 73 (1-2), 127-144]. The molecule acrylonitrile and the anions are important for understanding interstellar chemistry, and it is the maiden theoretical attempt to compute a DEA cross-section for this molecule.