Electron scattering from pyrazine: elastic differential and integral cross-sections

We report on new measurements for elastic electron scattering from pyrazine. Absolute differential cross sections (DCSs) at seven discrete energies in the range 3–50 eV, and over the scattered electron angular range 10°–129°, were determined using a crossed electron-molecular beam spectrometer in conjunction with the well-established relative flow technique. Integral elastic cross sections were subsequently derived from those DCS data at each energy. Where possible comparison between the present results and those from sophisticated Schwinger multichannel and R-matrix computations is made, with generally quite good quantitative accord being found. Finally, in order to better study some of the rich resonance structure predicted by theory, results from elastic electron excitation functions are presented

Coexistence of 1,3-butadiene conformers in ionisation energies and Dyson orbitals

The minimum-energy structures on the torsional potential-energy surface of 1,3-butadiene have been studied quantum mechanically using a range of models including ab initio Hartree-Fock and second-order Møller-Plesset theories, outer valence Green’s function, and density-functional theory with a hybrid functional and statistical average orbital potential model in order to understand the binding-energy ionization energy spectra and orbital cross sections observed by experiments. The unique full geometry optimization process locates the s-trans-1,3-butadiene as the global minimum structure and the s-gauche-1,3-butadiene as the local minimum structure. The latter possesses the dihedral angle of the central carbon bond of 32.81° in agreement with the range of 30°–41° obtained by other theoretical models. Ionization energies in the outer valence space of the conformer pair have been obtained using Hartree-Fock, outer valence Green’s function, and density-functional statistical average orbital potentials models, respectively. The Hartree-Fock results indicate that electron correlation and orbital relaxation effects become more significant towards the inner shell. The spectroscopic pole strengths calculated in the Green’s function model are in the range of 0.85–0.91, suggesting that the independent particle picture is a good approximation in the present study. The binding energies from the density-functional statisticaly averaged orbital potential model are in good agreement with photoelectron spectroscopy, and the simulated Dyson orbitals in momentum space approximated by the density-functional orbitals using plane-wave impulse approximation agree well with those from experimental electron momentum spectroscopy. The coexistence of the conformer pair under the experimental conditions is supported by the approximated experimental binding-energy spectra due to the split conformer orbital energies, as well as the orbital momentum distributions of the mixed conformer pair observed in the orbital cross sections of electron momentum spectroscopy

Low-energy elastic electron interactions with pyrimidine

We present results of measurements and calculations of elastic electron scattering from pyrimidine in the energy range 3–50 eV. Absolute differential and integral elastic cross sections have been measured using a crossed electron-molecule beam spectrometer and the relative flow technique. The measured cross sections are compared with results of calculations using the well-known Schwinger variational technique and an independent-atom model. Agreement between the measured differential cross sections and the results of the Schwinger calculations is good at lower energies but less satisfactory at higher energies where inelastic channels that should be open are kept closed in the calculations

Electron-impact vibrational excitation of the hydroxyl radical in the nighttime upper atmosphere

© 2017 Elsevier. This manuscript version is made available under the CC-BY-NC-ND 4.0 license: http://creativecommons.org/licenses/by-nc-nd/4.0/ This author accepted manuscript is made available following 24 month embargo from date of publication (Oct 2017) in accordance with the publisher’s archiving policyChemical processes produce vibrationally excited hydroxyl (OH) in a layer centred at an altitude of about 87 km in the Earth's atmosphere. Observations of this layer are used to deduce temperatures in the mesosphere and to observe the passage of atmospheric gravity waves. Due to the low densities and energies at night of electrons at the relevant altitude, it is not expected that electron-impact excitation of OH would be significant. However, there are unexplained characteristics of OH densities and radiative emissions that might be explained by electron impact. These are measurements of higher than expected densities of OH above 90 km and of emissions at higher energies that cannot be explained by the chemical production processes. This study simulates the role of electron impact in these processes, using theoretical cross sections for electron-impact excitation of OH. The simulations show that electron impact, even in a substantial aurora, cannot fully explain these phenomena. However, in the process of this investigation, apparent inconsistencies in the theoretical cross sections and reaction rates were found, indicating that measurements of electron-impact excitation of OH are needed to resolve these problems and scale the theoretical predictions to allow more accurate simulations

Calculated meteoroid production of hydroxyl in the atmosphere of Jupiter

© 2018 Elsevier. This manuscript version is made available under the CC-BY-NC-ND 4.0 license: http://creativecommons.org/licenses/by-nc-nd/4.0/ 24 month embargo from date of publication (March 2019) per publisher’s policyThe atmosphere of Jupiter is mainly hydrogen and methane, with a large number of hydrocarbons calculated to be produced by photodissociation and subsequent reactions. It is assumed that oxygen is added by meteoroids. Recent studies have found that photochemistry does not explain the measured ratios of water to carbon monoxide, if it is assumed that water is the major constituent of meteoroids and vapourises. A possible explanation is that processes that occur during or soon after the meteoroid's passage change the proportions of the oxygen-bearing constituents. In this paper, the processes considered are dissociation, ionization of the original molecules and ionization of dissociated products. The difference between applying these processes in the bulk atmosphere and in the meteor trail itself is investigated, as is the possibility of methane being dissociated in a shock wave produced by the meteoroid. In all cases, there was no significant change to the predicted density of water at the height of a measurement. However, the density of hydroxyl relative to water differed depending on the assumed process, thus presenting the possibility that measurements of electron-driven emissions from hydroxyl could be used for remote sensing of the actual processes occurring

Total cross sections for positron scattering from H2 at low energies

This paper revisits positron scattering from molecular hydrogen, in an attempt to provide accurate total cross-section data against which theoretical calculations might be benchmarked. The present data were measured over the energy range 0.1–50 eV and, where possible, are compared to results from previous experiments and calculations. Agreement with the earlier data was typically very good at energies above 10 eV but becomes progressively more marginal as we go to lower energies. None of the current theories quantitatively reproduce our measurements over the entire energy range, although at a qualitative level the main features driving the scattering dynamics are apparent

Transport coefficients and cross sections for electrons in water vapour: comparison of cross section sets using an improved Boltzmann equation solution

This paper revisits the issues surrounding computation of electron transport properties in water vapour as a function of E/n0 (the ratio of the applied electric field to the water vapour number density) up to 1200 Td. We solve the Boltzmann equation using an improved version of the code of Ness and Robson [Phys. Rev. A 38, 1446 (1988)], facilitating the calculation of transport coefficients to a considerably higher degree of accuracy. This allows a correspondingly more discriminating test of the various electron–water vapour cross section sets proposed by a number of authors, which has become an important issue as such sets are now being applied to study electron driven processes in atmospheric phenomena [P. Thorn, L. Campbell, and M. Brunger, PMC Physics B 2, 1 (2009)] and in modeling charged particle tracks in matter [A. Munoz, F. Blanco, G. Garcia, P. A. Thorn, M. J. Brunger, J. P. Sullivan, and S. J. Buckman, Int. J. Mass Spectrom. 277, 175 (2008)]