G. García

A screening-corrected additivity rule for the calculation of electron scattering from macro-molecules

A simplified form of the well-known screening-corrected additivity rule procedure for the calculation of electron-molecule cross sections is proposed for the treatment of some very large macro-molecules. While the comparison of the standard and simplified treatments for a DNA dodecamer reveals very similar results, the new treatment presents some important advantages for large molecules.

Differential cross sections for electron impact excitation of the electronic bands of phenol

We report results from a joint theoretical and experimental investigation into electron scattering from the important organic species phenol (C6H5OH). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C6H5OH. The measurements were carried out at energies in the range 15-40 eV, and for scattered-electron angles between 10° and 90°. The energy resolution of those experiments was typically ∼80 meV. Corresponding Schwinger multichannel method with pseudo-potentials calculations, with and without Born-closure, were also performed for a sub-set of the excited electronic-states that were accessed in the measurements. Those calculations were conducted at the static exchange plus polarisation (SEP)-level using a minimum orbital basis for single configuration interaction (MOBSCI) approach. Agreement between the measured and calculated DCSs was typically fair, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOBSCI.

Integral elastic, electronic-state, ionization, and total cross sections for electron scattering with furfural

We report absolute experimental integral cross sections (ICSs) for electron impact excitation of bands of electronic-states in furfural, for incident electron energies in the range 20-250 eV. Wherever possible, those results are compared to corresponding excitation cross sections in the structurally similar species furan, as previously reported by da Costa et al. [Phys. Rev. A 85, 062706 (2012)] and Regeta and Allan [Phys. Rev. A 91, 012707 (2015)]. Generally, very good agreement is found. In addition, ICSs calculated with our independent atom model (IAM) with screening corrected additivity rule (SCAR) formalism, extended to account for interference (I) terms that arise due to the multi-centre nature of the scattering problem, are also reported. The sum of those ICSs gives the IAM-SCAR+I total cross section for electron-furfural scattering. Where possible, those calculated IAM-SCAR+I ICS results are compared against corresponding results from the present measurements with an acceptable level of accord being obtained. Similarly, but only for the band I and band II excited electronic states, we also present results from our Schwinger multichannel method with pseudopotentials calculations. Those results are found to be in good qualitative accord with the present experimental ICSs. Finally, with a view to assembling a complete cross section data base for furfural, some binary-encounter-Bethe-level total ionization cross sections for this collision system are presented.

Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

Electron-scattering cross sections and stopping powers in H2O

Total electron-H2 scattering cross sections have been measured from 50 to 5000 eV with experimental errors of about 5%. Integral elastic and inelastic cross sections have been calculated with different methods, according to the incident electron energies. For energies up to 40 eV an R-matrix procedure has been used, while for intermediate and high energies (10–10 000 eV) an optical potential method has been applied by assuming an independent atom representation. From a detailed evaluation of the present results and their comparison with previous theoretical and experimental data, a complete set of recommended cross sectional data (elastic, inelastic and total) is provided. By combining the integral cross sections with an average excitation energy derived from the experimental energy loss spectra the stopping power of electrons in H2 has been obtained from 5 to 5000 eV.

Inelastic scattering and stopping power for electrons in O2 and O3 at intermediate and high energies, 0.3–5 keV

In this study, the stopping power for electrons in O2 and O3 molecules is reported for incident energies ranging from 300 to 5000 eV. The present results have been obtained by combining the calculated inelastic electron scattering cross-sections with an experimental energy loss procedure. Calculations have been carried out by means of a quasifree absorption model whose reliability has been checked by comparison with the electron scattering total cross section measured in a transmission beam experiment. Results for O2 are compared with high energy stopping power data available in the literature. For O3, these are the first results of the stopping power for electrons.

Excitation of vibrational quanta in furfural by intermediate-energy electrons

We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°-90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.

Energy deposition model based on electron scattering cross section data from water molecules

A complete set of electrons scattering cross sections by water molecules over a broad energy range, from the me V to the Me V ranges, is presented in this study. These data have been obtained by combining experiments and calculations and cover most relevant processes, both elastic and inelastic, which can take place in the considered energy range. A new Monte Carlo simulation programme has been developed using as input parameter these cross sectional data as well as experimental energy loss spectra. The simulation procedure has been applied to obtain electron tracks and energy deposition plots in water when irradiated by a Ru-106 plaque as those used for brachyteraphy of ocular tumours. Finally, the low energy electron tracks provided by the present model have been compared with those obtained with other codes available in the literature

Energy Deposition Models at the Molecular Level in Biological Systems

Abstract In this study we have developed a model to describe the electron interaction of intermediate and high energy electrons (10–10000 eV) with some molecules of biological interest. Differential and integral electron scattering cross sections have been calculated with an optical potential method following an independent atom representation. Important improvement related to relativistic corrections, many-body effects, local velocity considerations and a screening correction procedure which take into account the overlapping of the constituent atoms in the molecule have been introduced to improve the accuracy and applicability of the method for a high variety of molecular targets. The accuracy of these calculations has been checked by comparison with total electron scattering cross section data we have measured in a transmission beam experiment with experimental errors within 5%. Finally, we have developed a Monte Carlo simulation program, based on the general tools of GEANT4, which uses as input parameters our calculated cross sectional data and the energy loss distribution functions based on the experimental energy loss spectra. This simulation procedure allows energy deposition models at the molecular level that could be very useful in biological and medical applications when microscopic energy deposition patterns are required.

An experimental and theoretical investigation into the electronically excited states of para-benzoquinone

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. A generalized oscillator strength analysis is also performed, with the obtained results demonstrating that a cohesive and reliable quantum chemical structure and cross ...