Low-Energy Electron Scattering from Pyrrole and Its Isomers.

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.

Study of Electron Collisions with Isoprene, 1,2-Butadiene, and Their Isomers.

Isoprene, 1,2-butadiene, and their isomers play an important role in aerosols in the atmosphere, interstellar media, and extraterrestrial life. Since electrons are everywhere, studying how electrons interact with these molecules is an important part of studying such environments. To date, however, little investigation has been conducted in this area. Bearing this in mind, we conducted a thorough investigation to report the various electron scattering cross sections of isoprene, 1,2-butadiene, and their isomers. The methods used for this purpose are reliable within the limits of adopted model potentials. The optical potential method was used to get the total elastic and inelastic cross sections, while the complex scattering potential ionization contribution method was used to get the total ionization cross section from the inelastic contribution. The results from these approximations are pretty close to the results from earlier experiments and theories. Furthermore, most of these isomers are being explored for the first time. Besides, their isomeric effect is also discussed. A correlation between the cross sections of molecules is demonstrated, which can be used to predict cross sections of those molecules where previous data are not available.

Total ionization cross section of cyclic organic molecules.

Two independent methods, namely, Binary-encounter Bethe (BEB) and complex scattering potential-ionization contribution (CSP-ic) methods, are employed to calculate the total ionization cross section (Qion) for cyclic organic molecules from ionization threshold to 5 keV for which there is a paucity of data in the literature. The Qion calculated with the (BEB/ωB97X) combination is found to give good agreement with the experimental results, the CSP-ic method, and the Qion calculated from Irikura orbital energies. The Qion for most of the targets are calculated for the first time over such a wide energy range. Hence, to check the consistency and reliability of the present data, we have also computed the static polarizability for all the targets and the variation of maximum ionization cross section (Qion,max) with polarizability is studied. A linear relationship is observed between these quantities indicating the consistency and reliability of the present Qion data. The targets studied are important for industrial applications, radiation biology, and astrophysics.

Positron Scattering from Methyl Halides.

The well-known spherical complex optical potential (SCOP) and complex scattering potential-ionization contribution (CSP-ic) methods with appropriate modifications are applied to the CH3X (X = F, Cl, Br, and I) molecules to compute positron scattering cross sections, which rather is the first theoretical attempt to report the same. Besides, various inelastic cross sections are also predicted for the first time in this Article. We have utilized the multiscattering spherical complex optical potential (MSCOP) approach to derive these cross sections. In general, a reasonable accordance has been found between the present total cross sections and the experimental measurements. Apart from the inconsistency between the present theoretical and previous experimental cross sections in the low energy region, the present theory is found to produce consistent and reliable results at all other energies.