RESUMEN
UK molecular R-matrix calculations have been carried out for electron scattering from anthracene and pyrene. These molecules belong to the family of polycyclic hydrocarbons (PAHs) and are found in a nebula known as the Red Rectangle. Static exchange (SE), static exchange plus polarization (SEP), and close coupling (CC) approximations are used for scattering calculations. Different elastic and inelastic cross sections are computed in the present work in the energy range of 0.1-15 eV. Dissociative electron attachment cross sections are also calculated for both the molecules. Various shape, Feshbach/core-excited, and mixed resonances are detected for these molecules below 10 eV. All of the resonances detected in the present study are in agreement with the existing experimental and theoretical results. Due to the complexity of the present targets, electron collision cross sections are essentially unknown and hence most of the results are presented for the first time.
RESUMEN
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.
RESUMEN
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.
RESUMEN
A theoretical formalism is introduced in this article to calculate the total cross sections for positron scattering. This method incorporates positron-target interaction in the spherical complex optical potential formalism. The study of positron collision has been quite subtle until now. However, recently, it has emerged as an interesting area due to its role in atomic and molecular structure physics, astrophysics, and medicine. With the present method, the total cross sections for simple atoms C, N, and O and their diatomic molecules C2, N2, and O2 are obtained and compared with existing data. The total cross section obtained in the present work gives a more consistent shape and magnitude than existing theories. The characteristic dip below 10 eV is identified due to the positronium formation. The deviation of the present cross section with measurements at energies below 10 eV is attributed to the neglect of forward angle-discrimination effects in experiments, the inefficiency of additivity rule for molecules, empirical treatment of positronium formation, and the neglect of annihilation reactions. In spite of these deficiencies, the present results show consistent behavior and reasonable agreement with previous data, wherever available. Besides, this is the first computational model to report positron scattering cross sections over the energy range from 1 to 5000 eV.
RESUMEN
The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.