Theoretical investigation of electron interaction processes for furfural (C5H4O2) and p-benzoquinone (C6H4O2)

Abstract

The present study aims to quantify the electron-induced inelastic and elastic processes for molecules of industrial relevance, furfural and p-benzoquinone. We have computed inelastic cross-sections (Qinel), elastic cross-sections (Qel) and total cross-sections (QT) through spherical complex optical potential (SCOP) formalism, from ionisation energy (IE) to 5000 eV. The continuum and discrete contributions of the Qinel have been calculated in terms of ionisation (Qion) and excitation (∑Qexc) cross-sections, respectively, by employing the complex scattering potential-ionisation contribution (CSP-iC) method. A novel 2-parameter semi-empirical method (2p-SEM), a useful approach applicable for the large molecules 55 < Z < 95 for calculating QT, has been proposed and validated. Computed results are compared with previous experimental and theoretical data. We have also estimated the dielectric constant (ε) using various methods and correlations with molecular ionisation for these applied molecules.