ORCID Profile
0000-0003-2696-1152
Current Organisation
Universidade Nova de Lisboa
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Publisher: IOP Publishing
Date: 10-04-2014
Publisher: IOP Publishing
Date: 11-2009
Publisher: Springer Science and Business Media LLC
Date: 10-2016
Publisher: AIP Publishing
Date: 09-05-2017
DOI: 10.1063/1.4982940
Abstract: 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 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.
Publisher: American Chemical Society (ACS)
Date: 07-09-2022
Publisher: AIP Publishing
Date: 15-08-2012
DOI: 10.1063/1.4743961
Abstract: We report on differential cross section (DCS) measurements for the electron-impact excitation of the electronic states of pyrimidine. The energy range of the present measurements was 15–50 eV with the angular range of the measurements being 10°–90°. All measured DCSs displayed forward-peaked angular distributions, consistent with the relatively large magnitudes for the dipole moment and dipole polarizability of pyrimidine. Excitations to triplet states were found to be particularly important in some energy loss features at the lower incident electron energies. To the best of our knowledge there are no other experimental data or theoretical computations against which we can compare the present results.
Publisher: Springer Science and Business Media LLC
Date: 06-2014
Publisher: MDPI AG
Date: 29-07-2023
Abstract: In this study, we present a complete set of electron scattering cross-sections from 1-Methyl-5-Nitroimidazole (1M5NI) molecules for impact energies ranging from 0.1 to 1000 eV. This information is relevant to evaluate the potential role of 1M5NI as a molecular radiosensitizers. The total electron scattering cross-sections (TCS) that we previously measured with a magnetically confined electron transmission apparatus were considered as the reference values for the present analysis. Elastic scattering cross-sections were calculated by means of two different schemes: The Schwinger multichannel (SMC) method for the lower energies (below 15 eV) and the independent atom model-based screening-corrected additivity rule with interferences (IAM-SCARI) for higher energies (above 15 eV). The latter was also applied to calculate the total ionization cross-sections, which were complemented with experimental values of the induced cationic fragmentation by electron impact. Double differential ionization cross-sections were measured with a reaction microscope multi-particle coincidence spectrometer. Using a momentum imaging spectrometer, direct measurements of the anion fragment yields and kinetic energies by the dissociative electron attachment are also presented. Cross-sections for the other inelastic channels were derived with a self-consistent procedure by s ling their values at a given energy to ensure that the sum of the cross-sections of all the scattering processes available at that energy coincides with the corresponding TCS. This cross-section data set is ready to be used for modelling electron-induced radiation damage at the molecular level to biologically relevant media containing 1M5NI as a potential radiosensitizer. Nonetheless, a proper evaluation of its radiosensitizing effects would require further radiobiological experiments.
Publisher: Elsevier BV
Date: 07-2014
Publisher: American Chemical Society (ACS)
Date: 28-04-2014
DOI: 10.1021/JP501634W
Abstract: The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers the question of the lowest energy conformers of the molecule and its population distribution at room temperature.
Publisher: AIP Publishing
Date: 10-03-2015
DOI: 10.1063/1.4913824
Abstract: We report theoretical and experimental total cross sections for electron scattering by phenol (C6H5OH). The experimental data were obtained with an apparatus based in Madrid and the calculated cross sections with two different methodologies, the independent atom method with screening corrected additivity rule (IAM-SCAR), and the Schwinger multichannel method with pseudopotentials (SMCPP). The SMCPP method in the Nopen-channel coupling scheme, at the static-exchange-plus-polarization approximation, is employed to calculate the scattering litudes at impact energies ranging from 5.0 eV to 50 eV. We discuss the multichannel coupling effects in the calculated cross sections, in particular how the number of excited states included in the open-channel space impacts upon the convergence of the elastic cross sections at higher collision energies. The IAM-SCAR approach was also used to obtain the elastic differential cross sections (DCSs) and for correcting the experimental total cross sections for the so-called forward angle scattering effect. We found a very good agreement between our SMCPP theoretical differential, integral, and momentum transfer cross sections and experimental data for benzene (a molecule differing from phenol by replacing a hydrogen atom in benzene with a hydroxyl group). Although some discrepancies were found for lower energies, the agreement between the SMCPP data and the DCSs obtained with the IAM-SCAR method improves, as expected, as the impact energy increases. We also have a good agreement among the present SMCPP calculated total cross section (which includes elastic, 32 inelastic electronic excitation processes and ionization contributions, the latter estimated with the binary-encounter-Bethe model), the IAM-SCAR total cross section, and the experimental data when the latter is corrected for the forward angle scattering effect [Fuss et al., Phys. Rev. A 88, 042702 (2013)].
Publisher: IOP Publishing
Date: 07-09-2012
Publisher: Elsevier BV
Date: 05-2014
Publisher: Springer Science and Business Media LLC
Date: 04-2022
Publisher: IOP Publishing
Date: 15-06-2016
Publisher: IOP Publishing
Date: 05-11-2012
Publisher: AIP Publishing
Date: 06-2015
DOI: 10.1063/1.4921810
Abstract: Water is often used as the medium for characterizing the effects of radiation on living tissue. However, in this study, charged-particle track simulations are employed to quantify the induced physicochemical and potential biological implications when a primary ionising particle with energy 10 keV strikes a medium made up entirely of water or pyrimidine. Note that pyrimidine was chosen as the DNA/RNA bases cytosine, thymine, and uracil can be considered pyrimidine derivatives. This study aims to assess the influence of the choice of medium on the charged-particle transport, and identify how appropriate it is to use water as the default medium to describe the effects of ionising radiation on living tissue. Based on the respective electron interaction cross sections, we provide a model, which allows the study of radiation effects not only in terms of energy deposition (absorbed dose and stopping power) but also in terms of the number of induced molecular processes. Results of these parameters for water and pyrimidine are presented and compared.
Publisher: Elsevier BV
Date: 07-2022
Publisher: Informa UK Limited
Date: 16-09-2012
DOI: 10.3109/09553002.2011.624151
Abstract: To incorporate the effects of low energy electrons and positrons into radiation interaction models. The simulation method proposed here was based on experimental and theoretical cross section data and energy loss spectra we have previously derived. After a summary of the main techniques used to obtain reliable input data, the basis of a Low Energy Particle Track Simulation (LEPTS) procedure was established. The programme is specifically designed to describe electron and positron interactions below 10 keV, down to thermal energies. Single electron and positron tracks in water are presented and the possibility of using these results to develop tools for nanodosimetry is discussed. Standard approximations based on high incident energies, such as the Born-Bethe theory, are not suitable to simulate electron and positron tracks below 10 keV. Prior to the inclusion of low-energy effects in a radiation model, an appropriate study is required to determine both the interaction cross sections and the energy loss spectra.
Publisher: Royal Society of Chemistry (RSC)
Date: 2021
DOI: 10.1039/D1RA01873F
Abstract: This work reveals the first experimental evidence supporting isomer-dependence in the radiation response of a nucleoside.
Publisher: AIP Publishing
Date: 08-07-2014
DOI: 10.1063/1.4885856
Abstract: We report on measurements of differential cross sections (DCSs) for electron impact excitation of a series of Rydberg electronic-states in α-tetrahydrofurfuryl alcohol (THFA). The energy range of these experiments was 20–50 eV, while the scattered electron was detected in the 10°–90° angular range. There are currently no other experimental data or theoretical computations against which we can directly compare the present measured results. Nonetheless, we are able to compare our THFA DCSs with earlier cross section measurements for Rydberg-state electronic excitation for tetrahydrofuran, a similar cyclic ether, from Do et al. [J. Chem. Phys. 134, 144302 (2011)]. In addition, “rotationally averaged” elastic DCSs, calculated using our independent atom model with screened additivity rule correction approach are also reported. Those latter results give integral cross sections consistent with the optical theorem, and supercede those from the only previous study of Milosavljević et al. [Eur. Phys. J. D 40, 107 (2006)].
Publisher: AIP Publishing
Date: 28-03-2016
DOI: 10.1063/1.4944615
Abstract: We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (C5H4O2). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of C5H4O2. The measurements were carried out at energies in the range 20–40 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-potential calculations, for energies between 6–50 eV and 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 undertaken at the static exchange plus polarisation-level using a minimum orbital basis for single configuration interaction (MOB-SCI) approach. Agreement between the measured and calculated DCSs was qualitatively quite good, although to obtain quantitative accord, the theory would need to incorporate even more channels into the MOB-SCI. The role of multichannel coupling on the computed electronic-state DCSs is also explored in some detail.
Publisher: IOP Publishing
Date: 05-11-2012
Publisher: MDPI AG
Date: 22-09-2020
DOI: 10.3390/IJMS21186947
Abstract: Electron scattering cross sections for pyridine in the energy range 0–100 eV, which we previously measured or calculated, have been critically compiled and complemented here with new measurements of electron energy loss spectra and double differential ionization cross sections. Experimental techniques employed in this study include a linear transmission apparatus and a reaction microscope system. To fulfill the transport model requirements, theoretical data have been recalculated within our independent atom model with screening corrected additivity rule and interference effects (IAM-SCAR) method for energies above 10 eV. In addition, results from the R-matrix and Schwinger multichannel with pseudopotential methods, for energies below 15 eV and 20 eV, respectively, are presented here. The reliability of this complete data set has been evaluated by comparing the simulated energy distribution of electrons transmitted through pyridine, with that observed in an electron-gas transmission experiment under magnetic confinement conditions. In addition, our representation of the angular distribution of the inelastically scattered electrons is discussed on the basis of the present double differential cross section experimental results.
Publisher: Elsevier BV
Date: 03-2018
Publisher: AIP Publishing
Date: 28-08-2019
DOI: 10.1063/1.5116076
Abstract: 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.
Publisher: American Physical Society (APS)
Date: 19-11-2009
Publisher: Elsevier BV
Date: 05-2012
Publisher: Elsevier BV
Date: 09-2021
Publisher: AIP Publishing
Date: 03-06-2014
DOI: 10.1063/1.4879779
Abstract: Differential and integral cross section measurements, for incident electron energies in the 20–50 eV range, are reported for excitation of several composite vibrational modes in α-tetrahydrofurfuryl alcohol (THFA). Optimisation and frequency calculations, using GAUSSIAN 09 at the B3LYP/aug-cc-pVDZ level, were also undertaken for the two most abundant conformers of THFA, with results being reported for their respective mode classifications and excitation energies. Those calculations assisted us in the experimental assignments of the composite features observed in our measured energy loss spectra. There are, to the best of our knowledge, no other experimental or theoretical data currently available in the literature against which we can compare the present results.
Publisher: IOP Publishing
Date: 02-07-2012
Publisher: Royal Society of Chemistry (RSC)
Date: 2018
DOI: 10.1039/C8CP03297A
Abstract: Total electron scattering cross sections, from para -benzoquinone, for impact energies ranging between 1 to 200 eV, have been obtained by measuring the attenuation of a linear electron beam under magnetic confinement conditions.
Publisher: Elsevier BV
Date: 09-2020
Publisher: Springer Science and Business Media LLC
Date: 09-2017
Publisher: American Physical Society (APS)
Date: 07-10-2013
Publisher: Springer Science and Business Media LLC
Date: 12-2021
DOI: 10.1140/EPJD/S10053-021-00300-7
Abstract: 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.
Publisher: Royal Society of Chemistry (RSC)
Date: 2020
DOI: 10.1039/D0CP02039G
Abstract: Absolute total electron scattering cross sections (TCS) for nitrobenzene molecules with impact energies from 0.4 to 1000 eV have been measured by means of two different electron-transmission experimental arrangements.
Publisher: Elsevier BV
Date: 2014
DOI: 10.1016/J.APRADISO.2013.01.017
Abstract: The Low Energy Particle Track Simulation code is a radiation interaction simulation tool specifically designed to describe electron and positron interactions below 10 keV at a molecular level. Relying on carefully selected, preferentially experimental input parameters that account for all expected scattering processes, it provides detailed results about all collisional events undergone by an incident radiation particle during its slowdown until thermalisation. Here, we give an up-to-date description of its input data sources and selection procedure and summarise the current contents of the resulting database.
Publisher: AIP Publishing
Date: 14-11-2013
DOI: 10.1063/1.4829771
Abstract: 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.
Publisher: AIP Publishing
Date: 08-02-2019
DOI: 10.1063/1.5089505
Abstract: The absolute photoabsorption cross sections for thiophene in the 5.0–10.7 eV range were measured using synchrotron radiation. New theoretical calculations performed at the time-dependent density functional theory level were used to qualitatively interpret the recorded photoabsorption spectrum. The calculations facilitated a re-analysis of the observed vibronic and Rydberg structures in the photoabsorption spectrum. Here a number of features have been re-assigned, while a number of other features have been assigned for the first time. This represents the most comprehensive and self-consistent assignment of the thiophene high-resolution photoabsorption spectrum to date.
Publisher: Elsevier BV
Date: 04-2013
Publisher: IOP Publishing
Date: 07-02-2012
Publisher: AIP Publishing
Date: 27-03-2018
DOI: 10.1063/1.5023494
Abstract: Angle resolved electron energy loss spectra (EELS) for para-benzoquinone (C6H4O2) have been recorded for incident electron energies of 20, 30, and 40 eV. Measured differential cross sections (DCSs) for electronic band features, composed of a combination of energetically unresolved electronic states, are subsequently derived from those EELS. Where possible, the obtained DCSs are compared with those calculated using the Schwinger multichannel method with pseudopotentials. These calculations were performed using a minimum orbital basis single configuration interaction framework at the static exchange plus polarisation level. Here, quite reasonable agreement between the experimental cross sections and the theoretical cross sections for the summation of unresolved states was observed.
Publisher: AIP Publishing
Date: 12-11-2015
DOI: 10.1063/1.4935444
Abstract: The He(i) photoelectron spectrum of furfural has been investigated, with its vibrational structure assigned for the first time. The ground and excited ionized states are assigned through ab initio calculations performed at the outer-valence Green’s function level. Triple differential cross sections (TDCSs) for electron-impact ionization of the unresolved combination of the 4a″ + 21a′ highest and next-highest occupied molecular orbitals have also been obtained. Experimental TDCSs are recorded in a combination of asymmetric coplanar and doubly symmetric coplanar kinematics. The experimental TDCSs are compared to theoretical calculations, obtained within a molecular 3-body distorted wave framework that employed either an orientation average or proper TDCS average. The proper average calculations suggest that they may resolve some of the discrepancies regarding the angular distributions of the TDCS, when compared to calculations employing the orbital average.
Publisher: AIP Publishing LLC
Date: 2014
DOI: 10.1063/1.4866925
No related grants have been discovered for Paulo Limão-Vieira.