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.

Low energy electron scattering cross sections of cyanotriacetylene (HC7N) based on ab-initio R-matrix method

“…Linear carbonaceous species exhibit remarkable activity in Dissociative electron attachment (DEA) processes [40][41][42], even at low temperatures and under low-energy electron scattering conditions. This intensified reactivity may be attributed to the fact that the binding energy of an electron is significantly lower than the average chemical bond energy ( 4 eV) [40].…”