Low-Energy Electron Scattering from Pyrrole and Its Isomers

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 127; no. 49; pp. 10464 - 10480
• Main Authors: Tomer, Himani, Goswami, Biplab, Modak, Paresh, Alam, Mohammad Jane, Ahmad, Shabbir, Antony, Bobby
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 14.12.2023
• Subjects: A: Aerosols; Environmental and Atmospheric Chemistry; Astrochemistry
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.3c05074

Low-energy electron scattering from pyrrole and its isomers, such as 2-H pyrrole, cyclopropanecarbonitrile, and Z-2 butenenitrile, is explored in detail in this article. The electron interaction with the target molecules was studied through R-matrix theory. We have used minimal STO-3G and advanced DZP basis sets on a fine energy grid from 0.1 to 12 eV electron energy in the calculation. The properties of the STO-3G and DZP-based targets, such as their ionization energy, polarizability, dipole moment, rotational constant, principal moment of inertia, ground-state energy, and orbital energies, were investigated and compared to previously reported data. The elastic and inelastic channels showed the appearance of shape and Feshbach resonances for pyrrole and its isomers. The ultralow-energy region resonance was observed for Z-2 butenenitrile at 0.47 eV. With STO-3G and DZP basis sets, we estimated elastic, excitation, and momentum-transfer cross sections. The differential cross section for the present polar molecules was studied at 5 eV. The dissociative electron attachment channel for pyrrole and its isomers was studied for the pyrrolide anion. The data presented here will be helpful in astrophysical, astrochemical, atmospheric, and low-energy plasma modeling due to the presence of pyrrole and its isomers and the pyrrolide anion in the celestial bodies. The estimated data are also helpful in the biomedical field, radiation therapy, and pharmaceuticals.