Electron scattering from oxetane and thietane and their isomers

Abstract

We performed quantum mechanical calculations of electron scattering from four-membered heterocycles containing oxygen and sulfur, namely, oxetane (trimethylene oxide) and thietane (trimethylene sulfide), along with their isomers, focusing on the electron-impact energy range of 15–5000 eV. These compounds hold considerable significance in astrochemistry, atmospheric chemistry, and pharmaceutical science, as well as crucial roles in biological and industrial processes. We used the complex optical-potential model with screening correction to find the total, inelastic, and elastic cross sections. Ionization cross sections were derived through the semiempirical complex scattering potential-ionization contribution method from inelastic cross-sectional data. Our results exhibit strong agreement with the available theoretical predictions and the experimental data. This study marks the first analysis of most of the molecules investigated. Furthermore, a comparative analysis of isomeric forms and the heteroatom composition is reported to assess the impact of electronic-structural variations on scattering behavior.