Alessandra Souza Barbosa

Shape resonances in low-energy-electron collisions with halopyrimidines

We report calculated cross sections for elastic collisions of low-energy electrons with halopyrimidines, namely, 2-chloro, 2-bromo, and 5-bromopyrimidine. We employed the Schwinger multichannel method with pseudopotentials to compute the cross sections in the static-exchange and static-exchange plus polarization levels of approximation for energies up to 10 eV. We found four shape resonances for each molecule: three of π* nature localized on the ring and one of σ* nature localized along the carbon-halogen bond. We compared the calculated positions of the resonances with the electron transmission spectroscopy data measured by Modelli et al. [J. Phys. Chem. A 115, 10775 (2011)]. In general the agreement between theory and experiment is good. In particular, our results show the existence of a π* temporary anion state of A2 symmetry for all three halopyrimidines, in agreement with the dissociative electron attachment spectra also reported by Modelli et al. [J. Phys. Chem. A 115, 10775 (2011)].

Low-energy positron scattering by pyrimidine

This work reports elastic integral and differential cross sections for positron collisions with pyrimidine, for energies up to 20 eV. The cross sections were computed with the Schwinger multichannel method in the static plus polarization approximation. We also employed the Born closure procedure to account for the long range potential due to the permanent dipole moment of the molecule. Our results are compared with the experimental total cross section of Zecca et al. [J. Phys. B 43, 215204 (2010)], the experimental grand-total, quasi-elastic integral and differential cross section of Palihawadana et al. [Phys. Rev. A 88, 12717 (2013)]. We also compare our results with theoretical integral and differential cross sections obtained by Sanz et al. [Phys. Rev. A 88, 62704 (2013)] with the R-matrix and the independent atom model with screening-corrected additivity rule methods, and with the results computed by Franz and Gianturco [Phys. Rev. A 88, 042711 (2013)] using model correlation-polarization potentials. The agreement between the theory and the experiment is encouraging.

Elastic scattering of low-energy electrons by 1,4-dioxane

We report calculated cross sections for elastic collisions of low-energy-electrons with 1,4-dioxane. Our calculations employed the Schwinger multichannel method with pseudopotentials and were carried out in the static-exchange and static-exchange plus polarization approximations for energies up to 30 eV. Our results show the presence of three shape resonances belonging to the Bu, Au, and Bg symmetries and located at 7.0 eV, 8.4 eV, and 9.8 eV, respectively. We also report the presence of a Ramsauer-Townsend minimum located at around 0.05 eV. We compare our calculated cross sections with experimental data and R-matrix and independent atom model along with the additivity rule corrected by using screening coefficients theoretical results for 1,4-dioxane obtained by Palihawadana et al. [J. Chem. Phys. 139, 014308 (2013)]. The agreement between the present and the R-matrix theoretical calculations of Palihawadana et al. is relatively good at energies below 10 eV. Our calculated differential cross sections agree well with the experimental data, showing only some discrepancies at higher energies.

Shape resonances, virtual state, and Ramsauer-Townsend minimum in the low-energy electron collisions with benzene

In this work, we revisit the low-energy electron scattering by benzene. We employed the Schwinger multichannel method implemented with pseudopotentials to carry out systematic cross section calculations with different schemes of polarization for the resonant and the totally symmetric irreducible representations within the D2h symmetry group. We present integral and differential cross sections for incident electron energies up to 12 eV and discuss the shape resonances and the presence of a Ramsauer-Townsend minimum and a virtual state in the former. We also discuss the relation of these physical phenomena with the different schemes of the polarization effects employed in our calculations. Finally, the comparison of our calculated integral and differential cross sections with the available data from the literature suggests improvement in the agreement between theory and experiment.

Low-energy electron scattering by carbon tetrachloride

In this work we report calculated integral and differential elastic cross sections for the scattering of low-energy electrons by CCl4. We employ the Schwinger multichannel method with pseudopotentials to compute the cross sections in the static-exchange and static-exchange plus polarization approximations for energies up to 15 eV. We report two shape resonances located at 0.75 eV and 8 eV belonging to the T 2 and E symmetries of the T d group respectively. We also look at the s-wave contribution to the integral cross section and find no evidence of the presence of a Ramsauer–Townsend minimum. We compare our calculated cross sections with available experimental and theoretical results and find that in general the agreement is good.

Collisions of low-energy electrons with cyclohexane

We report calculated cross sections for elastic scattering of low-energy electrons by cyclohexane (c-C6H12). We employed the Schwinger multichannel method implemented with norm-conserving pseudopotentials in the static-exchange and static-exchange plus polarization approximations, for impact energies up to 30 eV. We compare our calculated integral cross section with experimental total cross sections available in the literature. We also compare our calculated differential cross sections (DCSs) with experimental results for benzene and experimental and theoretical results for 1,4-dioxane, in order to investigate the similarities between those molecules under electron collisions. Although benzene is a cyclic six-carbon molecule, as cyclohexane, we found that the differential cross sections of the latter are more similar to those of 1,4-dioxane than those of benzene. These similarities suggest that the geometry may play an important role in the behavior of the DCSs of these molecules. Our integral cross section displays a broad structure at around 8.5 eV, in agreement with the total cross section experimental data of 8 eV and vibrational excitation data of 7.5 eV. The present integral cross section also shows the presence of a Ramsauer-Townsend minimum at around 0.12 eV. In general, our integral cross section shows a qualitative agreement with the experimental total cross section.

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in the high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7(∘) to 110(∘). From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene.

Elastic scattering of low-energy electrons by tetrahydropyran

In this work we report calculated cross sections for elastic scattering of low-energy electrons by tetrahydropyran (C5H10O) molecule. We employed the Schwinger multichannel method (SMC) [5] implemented with pseudopotentials (SMCPP) in the static-exchange (SE) approximation for energies up to 30 eV. We compare our calculated cross sections with previous results obtained for cyclohexane and 1,4-dioxane molecules, since their geometrical structures are similar. We found that the differential cross sections obtained in the SE approximation present similar behavior for the three molecules except at lower angles, where the dipole moment present in tetrahydropyran increases abruptly the differential cross sections.

Low-energy electron collisions with proline and pyrrolidine: A comparative study

We present a comparative study on the calculated cross sections obtained for the elastic collisions of low-energy electrons with the amino acid proline (C5H9NO2) and its building block pyrrolidine (C4H9N). We employed the Schwinger multichannel method implemented with pseudopotentials to compute integral, differential, and momentum transfer cross sections in the static-exchange plus polarization approximation, for energies up to 15 eV. We report three shape resonances for proline at around 1.7 eV, 6.8 eV, and 10 eV and two shape resonances for pyrrolidine centered at 7 eV and 10.2 eV. The present resonance energies are compared with available experimental data on vertical attachment energies and dissociative electron attachment, where a good agreement is found. From the comparison of the present results with available calculated cross sections for the simplest carboxylic acid, formic acid (HCOOH), and from electronic structure calculations, we found that the first resonance of proline, at 1.7 eV, is due the presence of the carboxylic group, whereas the other two structures, at 6.8 eV and 10 eV, clearly arise from the pyrrolidine ring. A comparison between the differential cross sections for proline and pyrrolidine at some selected energies of the incident electron is also reported in this paper.

Elastic Differential Cross Sections for Electron Scattering with Dichloromethane

In the present study joint experimental and theoretical elastic differential cross sections for electron scattering from dichloromethane in the incident electron energy region 7 to 50eV are discussed.