Collisions of low- to intermediate-energy electrons with acetonitrile

Abstract

A systematic investigation was carried out on the elastic scattering of low- to intermediate-energy electrons ( E0 = 0.1–1000 eV eV) by acetonitrile (CH3CN). We calculated differential (DCS), integral (ICS), momentum-transfer (MTCS), and total absorption cross sections from 0.1 to 1000 eV energy range using an absorption-effects-implemented ePolyScat-E3 suite of codes, which applies the Schwinger variational method combined with the Padé-approximants technique. Also, the screen-corrected independent atom model was used to compute DCSs, ICSs, and MTCSs from 10–1000 eV impact energies. Present results are compared to other theoretical and experimental data when available. In general, our DCS and MTCS results show a good agreement with available data, however, the ICSs and the resonance features exhibit fair accordance. Our results show two shape-resonance structures: one at about 3.4 eV and a second at about 7 eV. They are labeled as π∗ and σ∗ , and comprise the 2E and 2A1 scattering channels, respectively.