Electron scattering study on acetic acid and methyl formate

Abstract

In this work we report the results of a theoretical calculation of the elastic, differential scattering, and excitation cross-sections on electron interactions with the C2H4O2 isomers (methyl formate and acetic acid) using the ab initio R-matrix method in the energy range of 0.1-20 eV. The computations were performed using static exchange (SE), static exchange plus polarization (SEP) and Close-Coupling (CC) models with electronic structure calculation for these molecules performed using GAMESS. In the electron scattering cross section we have identified π* type resonance in both the isomers. Ionization cross-sections for both the molecules from ionization threshold to 500 eV using BEB method are also presented here. We endeavoured to explore the isomeric effect on various cross sections among these two isomers and included the third isomer, namely glycolaldehyde, as reported in our previous publication.