Electron Scattering from Methyl Formate (HCOOCH3): A Joint Theoretical and Experimental Study

J Phys Chem A. 2023 Sep 14;127(36):7594-7604. doi: 10.1021/acs.jpca.3c04636. Epub 2023 Aug 29.

Abstract

Elastic low-energy electron collisions with methyl formate have been studied theoretically at the level of various theories. The elastic integral cross section was calculated using Schwinger multichannel and R-matrix methods, in the static-exchange and static-exchange plus polarization levels of approximations for energies up to 15 eV. The absolute total cross section for electron scattering from methyl formate has been measured in a wide energy range (0.2-300 eV) using a 127° electron spectrometer working in the linear transmission configuration. The integral elastic and the absolute total cross sections display a π* shape resonance at around 1.70-1.84 eV, which can be related to the resonance visible for formic acid, and a broad structure located at 7-8 eV, which can be associated to a superposition of σ* shape resonances. Our results were compared with theoretical and experimental results available in the literature and with the results of electron collisions with formic acid. The additivity rule was used to estimate the total cross section of methyl formate and the results agree well with the experimental data.