Elastic and electronically inelastic scattering of electrons by the pyrazine molecule.

We report on elastic and electronically inelastic integral and differential cross sections as well as ionization and total cross sections for electron collisions with the pyrazine molecule. The Schwinger multichannel method is applied in calculations carried out according to the minimal orbital basis for single configuration interactions strategy from the 1-channel up to 139-channels close-coupling level of approximation. With these calculations we have obtained integral and differential cross sections as well as excitation functions for elastic electron scattering and, also, integral and differential cross sections for electronic excitation from the ground state to the 3B1u, 3B2u, 3B3u, 1B1u, 1B2u and 1B3u excited states of pyrazine by electron impact. By summing the total ionization cross section obtained by means of the binary-encounter-Bethe model to these elastic and electronically inelastic contributions, we provided an estimate for the total cross section describing the electron-pyrazine interaction process. The independent atom model with the screening-corrected additivity rule plus interference terms method was also used in the present study to determine elastic integral and differential as well as ionization and total cross sections for electron collisions from pyrazine. The present results were, whenever possible, critically compared to the experimental and theoretical data available in the literature. In general, the overall agreement between the present results and the experiment is quite encouraging.

Low-Energy Electron and Positron Scattering by para-Difluorobenzene.

The Schwinger multichannel method is employed in calculations of the elastic integral and differential cross sections for collisions of low-energy electrons and positrons with para-difluorobenzene (1,4-C6H4F2). The present calculations involving electron scattering have been performed using both static-exchange and static-exchange plus polarization levels of approximation. Our results indicate the presence of three resonances of π*-character in the low-energy region and a fourth resonance, of σ*-character, at higher energy levels. With respect to the positron scattering, the calculations were conducted using the static plus polarization approximation at three different polarization levels. The present calculated electron and positron cross sections show a reasonable agreement with the total cross sections measured by Makochekanwa et al. (J. Phys. B, 2004, 37, 1841). It is also important to highlight that our computed integral cross section for electron scattering indicates the presence of a Ramsauer-Townsend minimum, while the integral cross section for positron scattering indicates the presence of a virtual state.

Joint experimental and theoretical study on electron scattering from titanium tetrachloride (TiCl4) molecule.

Absolute grand-total cross section for electron scattering from titanium tetrachloride, TiCl4, molecule was measured at electron-impact energies ranging from 0.3 to 300 eV, in the linear electron-transmission experiment. The elastic integral, differential, momentum transfer, and total ionization cross sections for TiCl4 molecule were also calculated for low and intermediate collisional energies at the level of various theories. The low-energy elastic integral, differential, and momentum transfer cross sections were calculated with the Schwinger multichannel method implemented with pseudopotentials, in the static-exchange and static-exchange plus polarization levels of approximation, for energies up to 30 eV. The integral cross section calculated for low-energy electron scattering with the R-matrix method within the static-exchange and static-exchange plus polarization approximations for energies up to 15 eV are also reported. By the inspection of the cross sections, the presence of resonances is discussed. In particular, the calculated integral cross sections and the measured total cross section display a minimum at around 1 eV, which is consistent with the presence of a Ramsauer-Townsend minimum and a sharp increase at low energies, which is consistent with the presence of a virtual state. Additionally, interactions in elastic and ionization channels for intermediate collision energies were investigated with the additivity rule and the binary-encounter-Bethe methods.

Elastic Electron Scattering by Diborane(6) and Diborane(4) Molecules.

We present integral, differential, and momentum transfer cross sections for elastic electron collisions with the two most stable isomers of the B2H4 molecule, hereafter referred to as isomer I (C2v symmetry) and isomer II (D2d symmetry), and with the B2H6 molecule (D2h symmetry). The isomer I of B2H4 and the B2H6 molecule are known for their electrodeficiency in the "three-center two-electron" (3c-2e) bond, a region in which a hydrogen atom occupies a bridged position between two non-hydrogen atoms. The cross sections were computed by using the Schwinger multichannel method implemented with norm-conserving pseudopotentials, and the scattering calculations were carried out in the static-exchange and static-exchange plus polarization levels of approximation for energies from 0.1 to 50 eV. We discuss the presence of shape resonances in the scattering cross sections. We also made a direct comparison among the cross sections of these three targets.

Low-Energy-Positron Scattering by Acetone.

We report calculations for the elastic collision of low-energy positrons by acetone (C3H6O). For this purpose, the Schwinger multichannel method was used in the static plus polarization approach to calculate cross sections in the energy range from 10-4 to 10 eV. Acetone is a polar molecule, and the effect of the long-range dipole interaction was taken into account through the Born-closure scheme. Our integral cross section was compared with the experimental total cross section results available in the literature, which do not agree among themselves below 2 eV. Our results agree qualitatively well with the most recent experimental data available in all energy regions. Particularly, below the positronium formation channel threshold, when the experimental data are corrected because of the angular resolution of the apparatus, the quantitative agreement is improved.

Electron and Positron Scattering by the Formamide Molecule.

We report calculated elastic integral, differential, and momentum transfer cross sections for electron and positron collisions with the formamide (HCONH2) molecule, for impact energies up to 10 eV. We have used the Schwinger multichannel method in the static-exchange and static-exchange plus polarization approximation for collisions of electrons and the static plus polarization approximation for collisions of positrons. The Born-closure procedure was applied to account for the long-range potential due to the permanent dipole moment of formamide. We obtained the well-characterized π* shape resonance located at around 2.38 eV, which belongs to the A″ symmetry of the Cs point group. Our integral and differential cross sections for collisions of electrons were compared with the data available in the literature and showed a good qualitative agreement. To the best of our knowledge, no experimental and theoretical data are currently available for positron-formamide collision, so our present cross sections were compared with the cross sections of formic acid, which is also polar and is isoeletronic to formamide.

Elastic Scattering of Slow Positrons by Pyrazine.

We report elastic integral and differential cross sections for positron collisions with pyrazine (C4H4N2), for energies up to 10 eV. The cross sections were calculated with the Schwinger multichannel method in the static plus polarization approximation. Our computed elastic integral cross section indicates the presence of a Ramsauer-Townsend minimum and a bound state in the Ag scattering symmetry. In the absence of results in the literature on collisions of positrons with pyrazine, we compare the present results with results for pyrimidine and benzene molecules available in the literature.