Low-Energy Electron and Positron Scattering by para-Difluorobenzene

J Phys Chem A. 2023 Aug 10;127(31):6486-6494. doi: 10.1021/acs.jpca.3c03802. Epub 2023 Aug 1.

Abstract

The Schwinger multichannel method is employed in calculations of the elastic integral and differential cross sections for collisions of low-energy electrons and positrons with para-difluorobenzene (1,4-C6H4F2). The present calculations involving electron scattering have been performed using both static-exchange and static-exchange plus polarization levels of approximation. Our results indicate the presence of three resonances of π*-character in the low-energy region and a fourth resonance, of σ*-character, at higher energy levels. With respect to the positron scattering, the calculations were conducted using the static plus polarization approximation at three different polarization levels. The present calculated electron and positron cross sections show a reasonable agreement with the total cross sections measured by Makochekanwa et al. (J. Phys. B, 2004, 37, 1841). It is also important to highlight that our computed integral cross section for electron scattering indicates the presence of a Ramsauer-Townsend minimum, while the integral cross section for positron scattering indicates the presence of a virtual state.