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Measurements of the total electron scattering cross sections (TCSs) from benzene, in the impact energy range of 1–1000 eV, are presented here by combining two different experimental systems. The first utilizes a magnetically confined electron transmission beam for the lower energies (1–300 eV), while the second utilizes a linear transmission beam apparatus for the higher energies (100–1000 eV). These cross sections have also been calculated by means of two different theoretical methods, the Schwinger Multichannel with Pseudo Potential (SMCPP) procedure, employing two different approaches to account for the polarization of the target for impact energies between 0.1 and 15 eV, and the Independent Atom Model with the Screening Corrected Additivity Rule including Interference effect (IAM-SCAR+I) paradigm to cover the 10–10 000 eV impact energy range. The present results are compared with available theoretical and experimental data, with the level of accord being good in some cases and less satisfactory in others, and some predicted resonances have been identified. In particular, we found a π* shape resonance at 1.4 eV and another feature in the energy region 4.6–4.9 eV interpreted as a π* resonance (2B2g symmetry), which is a mixture of shape and a core excited resonance, as well as a Feshbach resonance at 5.87 eV associated with the 3s (a1g) Rydberg state. A Born-type formula to extrapolate TCS values for energies above 10 000 eV is also given. This study provides a complete set of TCS data, with uncertainty limits within 10%, ready to be used for modeling electron transport applications. [ABSTRACT FROM AUTHOR]

We report on a combination of experimental and theoretical investigations into the structure of electronically excited para-benzoquinone (pBQ). Here synchrotron photoabsorption measurements are reported over the 4.0-10.8 eV range. The higher resolution obtained reveals previously unresolved pBQ spectral features. Time-dependent density functional theory calculations are used to interpret the spectrum and resolve discrepancies relating to the interpretation of the Rydberg progressions. Electron-impact energy loss experiments are also reported. These are combined with elastic electron scattering cross section calculations performed within the framework of the independent atom model- screening corrected additivity rule plus interference (IAM-SCAR + I) method to derive differential cross sections for electronic excitation of key spectral bands.Ageneralized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross section framework has been established. Within this context, we also discuss some issues associated with the development of a minimal orbital basis for the single configuration interaction strategy to be used for our high-level low-energy electron scattering calculations that will be carried out as a subsequent step in this joint experimental and theoretical investigation. [ABSTRACT FROM AUTHOR]

A self-consistent data set, with all the necessary inputs for Monte Carlo simulations of electron transport through gaseous tetrahydrofuran (THF) in the energy range 1–100 eV, has been critically compiled in this study. Accurate measurements of total electron scattering cross sections (TCSs) from THF have been obtained, and considered as reference values to validate the self-consistency of the proposed data set. Monte Carlo simulations of the magnetically confined electron transport through a gas cell containing THF for different beam energies (3, 10 and 70 eV) and pressures (2.5 and 5.0 mTorr) have also been performed by using a novel code developed in Madrid. In order to probe the accuracy of the proposed data set, the simulated results have been compared with the corresponding experimental data, the latter obtained with the same experimental configuration where the TCSs have been measured. [ABSTRACT FROM AUTHOR]

Total electron scattering cross sections for pyrazine in the energy range 10-500 eV have been measured with a new magnetically confined electron transmission-beam apparatus. Theoretical differential and integral elastic, as well as integral inelastic, cross sections have been calculated by means of a screening-corrected form of the independent-atom representation (IAM-SCAR) from 10 to 1000 eV incident electron energies. The present experimental and theoretical total cross sections show a good level of agreement, to within 10%, in the overlapping energy range. Consistency of these results with previous calculations (i.e., the R-matrix and Schwinger Multichannel methods) and elastic scattering measurements at lower energies, below 10 eV, is also discussed. [ABSTRACT FROM AUTHOR]

We report absolute differential cross sections (DCSs) for elastic electron scattering from OCS (carbonyl sulphide) and CS2 (carbon disulphide) in the impact energy range of 1.2-200 eV and for scattering angles from 10° to 150°. Above 10 eV, the angular distributions are found to agree quite well with our present calculations using two semi-phenomenological theoretical approaches. One employs the independent-atom model with the screening-corrected additivity rule (IAM-SCAR), while the other uses the continuum-multiple-scattering method in conjunction with a parameter-free exchange-polarization approximation. Since OCS is a polar molecule, further dipole-induced rotational excitation cross sections have been calculated in the framework of the first Born approximation and incoherently added to the IAM-SCAR results. In comparison with the calculated DCS for the S atom, atomic-like behavior for the angular distributions in both the OCS and CS2 scattering systems is observed. Integrated elastic cross sections are obtained by extrapolating the experimental measurements, with the aid of the theoretical calculations, for those scattering angles below 10° and above 150°. These values are then compared with the available total cross sections. [ABSTRACT FROM AUTHOR]

We report absolute elastic differential, integral and momentum transfer cross sections for electron interactions with CCl4. The incident electron energy range is 1.5-100 eV, and the scattered electron angular range for the differential measurements varies from 15°-130°. The absolute scale of the differential cross section was set using the relative flow technique with helium as the reference species. Comparison with previous total cross sections shows good agreement. Atomic-like behaviour in this scattering system is shown here for the first time, and is further investigated by comparing the CCl4 elastic cross sections to recent results on the halomethanes and atomic chlorine at higher impact energies [H. Kato, T. Asahina, H. Masui, M. Hoshino, H. Tanaka, H. Cho, O. Ingólfsson, F. Blanco, G. Garcia, S. J. Buckman, and M. J. Brunger, J. Chem. Phys. 132, 074309 (2010)]. [ABSTRACT FROM AUTHOR]

We report absolute differential cross sections (DCSs) for elastic electron scattering from GeF4. The incident electron energy range was 3-200 eV, while the scattered electron angular range was typically 15°-150°. In addition, corresponding independent atom model (IAM) calculations, within the screened additivity rule (SCAR) formulation, were also performed. Those results, particularly for electron energies above about 10 eV, were found to be in good quantitative agreement with the present experimental data. Furthermore, we compare our GeF4 elastic DCSs to similar data for scattering from CF4 and SiF4. All these three species possess Td symmetry, and at each specific energy considered above about 50 eV their DCSs are observed to be almost identical. These indistinguishable features suggest that high-energy elastic scattering from these targets is virtually dominated by the atomic-F species of the molecules. Finally, estimates for the measured GeF4 elastic integral cross sections are derived and compared to our IAM-SCAR computations and with independent total cross section values. [ABSTRACT FROM AUTHOR]

Abstract: Differential cross sections for low-energy electron-impact excitation of the unresolved combinations of 23B2 +21A1 and 31A1 +21B2 electronic states of pyrimidine are reported. Comparisons are made with recent differential cross section measurements for the electron-impact excitation of the 1E1u and unresolved 1B1u + 3E2g electronic states of benzene [H. Kato, M. Hoshino, H. Tanaka, P. Limão-Vieira, O. Ingolfsson, L. Campbell, M.J. Brunger, J. Chem. Phys. 134 (2011) 134308.], in order to evaluate the nature of electron impact π–π∗ transitions in aromatic species. [Copyright &y& Elsevier]

We report on novel total electron scattering cross section (TCS) measurements for electrons scattering from sevoflurane, at incident electron impact energies in the range 1–300 eV. The experimental results, obtained from a newly implemented magnetic beam apparatus based in Madrid, are compared with theoretical results from the independent atom model with screening corrected additivity rule including interference effects and rotational excitation (IAM-SCAR+I+R). A very good level of agreement has been found between the present experimental and theoretical data at above about 20 eV electron impact and to within the experimental uncertainties. [ABSTRACT FROM AUTHOR]

We report on experimental total electron scattering cross-section (TCS) from pyridine (C 5 H 5 N) for incident electron energies between 10 and 1000 eV, with experimental uncertainties within 5–10%, as measured with a double electrostatic analyser apparatus. The experimental results are compared with our theoretical calculations performed within the independent atom model complemented with a screening corrected additivity rule (IAM-SCAR) procedure which has been updated by including interference effects. A good level of agreement is found between both data sources within the experimental uncertainties. The present TCS results for electron impact energy under study contribute, together with other scattering data available in the literature, to achieve a consistent set of cross section data for modelling purposes. [ABSTRACT FROM AUTHOR]

The current contribution constitutes the third and final part of our trilogy of papers on electron attachment reactions of the group IV tetrahalides; XY 4 (X = C, Si, Ge and Y = F, Cl, Br). In this context we extend our previous studies on XF 4 and XBr 4 and report results for electron attachment to the tetrachlorides: CCl 4 , SiCl 4 and GeCl 4 in the incident electron energy range from about 0 to 10 eV. At the same time we give a summary of the currently available literature on electron interactions with those latter compounds. Upon electron attachment the formation of Cl − , XCl 3 − , XCl 2 − and Cl 2 − is observed from all the tetrachlorides, and additionally the molecular anion SiCl 4 − is observed from SiCl 4 . The main DEA contributions are observed through narrow, threshold peaks (at 0 eV) and we attribute these features to single particle resonances associated with the a 1 symmetry LUMOs of those compounds. Contributions from another low-lying resonance, which we assign as a 2 T 2 shape resonance associated with the t 2 symmetry LUMO+1, is also observed in the ion yield curves for all the tetrachlorides. The energy of the peak position of those contributions varies in the range from about 1 to 2 eV, depending on the compound and the fragment formed. In addition to these low energy contributions, higher energy, fairly broad, features are observed for all the tetrachlorides. These contributions exhibit a peak in the energy range between 5 and 8 eV, again depending on the compound and the fragment formed. Further to the experimental data, we report DFT and coupled cluster calculations on the thermochemical thresholds for the individual fragments as well as the respective bond dissociation energies and electron affinities. These calculated values are compared with the experimental appearance energies and literature values, where they are available. [ABSTRACT FROM AUTHOR]

We report on measurements of integral cross sections (ICSs) for electron impact excitation of a series of Rydberg electronic-states in α-tetrahydrofurfuryl alcohol. The energy range of these experiments was 20-50eV. There are currently no other results against which we can directly compare those measured data. We also report results from our independent atom model with screened additivity rule correction computations, namely for the total cross section, elastic ICS, inelastic ICS (all discrete electronic states and neutral dissociation) and the total ionisation ICS. Where possible, our calculated cross sections are compared to the limited available data of each scattering process. [ABSTRACT FROM AUTHOR]

Highlights: [•] We develop a general method to calculate electron scattering cross sections for collisions with atomic and molecular clusters. [•] We provide a procedure to obtain electron scattering cross sections for molecular liquids from those of the single constituent molecules. [•] The inelastic mean free path (average distance between successive inelastic collisions) is a useful macroscopic parameter to compare different approaches to the electron scattering in liquids. [•] Single electron tracks in liquid media can be modelled by using the present cross section data. [Copyright &y& Elsevier]

Abstract: The present study introduces LEPTS, an event-by-event Monte Carlo programme, for simulating an ophthalmic 106Ru/106Rh applicator relevant in brachytherapy of ocular tumours. The distinctive characteristics of this code are the underlying radiation–matter interaction models that distinguish elastic and several kinds of inelastic collisions, as well as the use of mostly experimental input data. Special emphasis is placed on the treatment of low-energy electrons for generally being responsible for the deposition of a large portion of the total energy imparted to matter. [Copyright &y& Elsevier]