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

8 págs.; 2 figs.; 2 tabs.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.D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Research Award, while M.J.B. also thanks the ARC for their support. M.J.B. acknowledges the Brazilian agency CNPq for his “Special Visiting Professor” position at the Federal University of Juiz de Fora. G.G. acknowledges partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the European Union COST Action No. CM1301 (CELINA). Finally R.F.C., M.T.doN.V, M.H.F.B, and M.A.P.L. also acknowledge support from CNPq, while M.T.doN.V. thanks FAPESPPeer Reviewe

The electron-furfural scattering dynamics for 63 energetically open electronic states

14 págs.; 15 figs.We report on integral-, momentum transfer- and differential cross sections for elastic and electronically inelastic electron collisions with furfural (CHO). The calculations were performed with two different theoretical methodologies, the Schwinger multichannel method with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR) that now incorporates a further interference (I) term. The SMCPP with N energetically open electronic states (N) at either the static-exchange (N ch-SE) or the static-exchange-plus-polarisation (N ch-SEP) approximation was employed to calculate the scattering amplitudes at impact energies lying between 5 eV and 50 eV, using a channel coupling scheme that ranges from the 1ch-SEP up to the 63ch-SE level of approximation depending on the energy considered. For elastic scattering, we found very good overall agreement at higher energies among our SMCPP cross sections, our IAM-SCAR+I cross sections and the experimental data for furan (a molecule that differs from furfural only by the substitution of a hydrogen atom in furan with an aldehyde functional group). This is a good indication that our elastic cross sections are converged with respect to the multichannel coupling effect for most of the investigated intermediate energies. However, although the present application represents the most sophisticated calculation performed with the SMCPP method thus far, the inelastic cross sections, even for the low lying energy states, are still not completely converged for intermediate and higher energies. We discuss possible reasons leading to this discrepancy and point out what further steps need to be undertaken in order to improve the agreement between the calculated and measured cross sections. ©2016 AIP Publishing LLCR.F.d.C., M.C.A.L., M.H.F.B., M.T.d.N.V., and M.A.P.L. acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). M.T.d.N.V. acknowledges support from Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP). D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Researcher Award. M.J.B. thanks the ARC for some financial support and also thanks CNPq for his “Special Visiting Professor” award at the Federal University of Juiz de Fora. G.G. thanks the Spanish Ministerio de Economia y Competitividad under Project No. FIS2012- 31230 and the European Union COST Action No. CM1301 for funding.Peer Reviewe

Theoretical and experimental study on electron interactions with chlorobenzene: Shape resonances and differential cross sections

9 págs.; 6 figs.; 1 tab.In this work, we report theoretical and experimental cross sections for elastic scattering of electrons by chlorobenzene (ClB). The theoretical integral and differential cross sections (DCSs) were obtained with the Schwinger multichannel method implemented with pseudopotentials (SMCPP) and the independent atom method with screening corrected additivity rule (IAM-SCAR). The calculations with the SMCPP method were done in the static-exchange (SE) approximation, for energies above 12 eV, and in the static-exchange plus polarization approximation, for energies up to 12 eV. The calculations with the IAM-SCAR method covered energies up to 500 eV. The experimental differential cross sections were obtained in the high resolution electron energy loss spectrometer VG-SEELS 400, in Lisbon, for electron energies from 8.0 eV to 50 eV and angular range from 7 to 110. From the present theoretical integral cross section (ICS) we discuss the low-energy shape-resonances present in chlorobenzene and compare our computed resonance spectra with available electron transmission spectroscopy data present in the literature. Since there is no other work in the literature reporting differential cross sections for this molecule, we compare our theoretical and experimental DCSs with experimental data available for the parent molecule benzene. Published by AIP Publishing.A.S.B., M.T.N.V., S.d’A.S., and M.H.F.B. acknowledge the Brazilian Agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES), under CAPES/FCT Programme (Process No. 23038.002465/2014-87). M.T.N.V., S.d’A.S., and M.H.F.B. acknowledge support from the Brazilian Agency Conselho Nacional de Desenvolvimento Científico e Tecnológico. M.H.F.B. acknowledges support from Finep (under project CT-Infra), and M.T.N.V. from São Paulo Research Foundation (FAPESP). A.S.B., S.d’A.S., and M.H.F.B. acknowledge computational support from Professor Carlos M. de Carvalho at LFTC-DFis-UFPR and at LCPADUFPR and from CENAPAD-SP. F.F.S. acknowledges the Portuguese National Funding Agency FCT through researcher Contract No. IF-FCT IF/00380/2014 and together with P.LV. the research Grant No. UID/FIS/00068/2013. F.B. and G.G. acknowledge partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230).Peer Reviewe

Theoretical and experimental differential cross sections for electron impact excitation of the electronic bands of furfural

13 págs.; 8 figs.; 6 tabs.We report results from a joint experimental and theoretical investigation into electron scattering from the important industrial species furfural (CHO). Specifically, differential cross sections (DCSs) have been measured and calculated for the electron-impact excitation of the electronic states of CHO. 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. ©2016 AIP Publishing LLCR.F.C.N. thanks CNPq (Brazil) and the Science Without Borders Programme for opportunities to study abroad. D.B.J. thanks the Australian Research Council (ARC) for financial support provided through a Discovery Early Career Research Award, while M.J.B. also thanks the ARC for their support. M.J.B. and M.C.A.L. acknowledge the Brazilian agencies CNPq and FAPEMIG. P.L.-V. acknowledges the Portuguese Foundation for Science and Technology (FCTMEC) through Grant Nos. PTDC/FIS-ATO/1832/2012 and UIO/FIS/00068/2013. G.G. acknowledges partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the European Union COST Action No. CM1301 (CELINA). Finally, R.F.d.C., M.T.d.N.V., M.H.F.B., and M.A.P.L. acknowledge support from the Brazilian agency CNPq and M.T.d.N.V. also thanks FAPESP.Peer Reviewe

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

13 págs.; 7 figs.; 8 tabs.© 2015 AIP Publishing LLC. 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.F.F.S. and P.L.V. acknowledge the Portuguese Foundation for Science and Technology (FCT-MEC) through Grant Nos. SFRH/BPD/68979/2010 and SFRH/BSAB/105792/2014, respectively, the research Grant Nos. PTDC/FIS-ATO/1832/ 2012 and UID/FIS/00068/2013. P.L.V. also acknowledges his Visiting Research Fellow position at Flinders University, Adelaide, South Australia. The Patrimoine of the University of Liège, the Fonds National de la Recherche Scientifique, and the Fonds de la Recherche Fondamentale Collective of Belgium have also supported this research. E.L. and R.F.C.N. thank CNPq (Brazil) and the Science Without Borders Programme for opportunities to study abroad. The authors wish to acknowledge the beam time at the ISA synchrotron at Aarhus University, Denmark. The research leading to these results has received funding from the European Community’s Seventh Framework Programme (Grant No. FP7/2007-2013) CALIPSO under Grant Agreement No. 312284. D.B.J. thanks the Australian Research Council for financial support provided through a Discovery Early Career Research Award. M.J.B. also thanks the Australian Research Council for some financial support, while M.J.B. and M.C.A.L. acknowledge the Brazilian agencies CNPq and FAPEMIG for financial support. F.B. and G.G. acknowledge partial financial support from the Spanish Ministry MINECO (Project No. FIS2012-31230) and the EU COST Action No. CM1301 (CELINA). Finally, R.F.C., M.T.do N.V., M.H.F.B., and M.A.P.L. acknowledge support from the Brazilian agency CNPq.Peer Reviewe

Elastic cross sections for low-energy electron collisions with tetrahydropyran

We report on calculated elastic cross sections for low-energy electron collisions with the cyclic ether tetrahydropyran (C5H10O). The calculations were carried out with the Schwinger multichannel method implemented with norm-conserving pseudopotentials in the static-exchange-polarization approximation for energies up to 20 eV. Our cross sections are compared with previous results obtained for cyclohexane and 1,4-dioxane, since the three molecules present similar structures. The calculated differential cross sections for these three molecules present similarities, except at low scattering angles, where the differential cross sections of tetrahydropyran present a sharp increase due to the permanent dipole moment of the molecule. The similarities observed in the cross sections reveal that the molecular geometry plays an important role in the description of scattering process. We also compared our calculated elastic integral cross section for tetrahydropyran with experimental total cross sections data available in the literature and found a good qualitative agreement between both results

Low-energy-electron scattering by CH

We report integral and differential cross sections for the elastic scattering of low-energy electrons by methyl cyanide (CH3CN), also known as acetonitrile. The cross sections were computed using the Schwinger multichannel method implemented with pseudopotentials. The fixed-nuclei scattering calculations were performed in the static-exchange and static-exchange plus polarization approximations for energies up to 15 eV. In our calculations with polarization effects, we found a π* shape resonance at around 2.22 eV and a broad structure associated to a σ* shape resonance at around 7 eV. The low-lying resonance was assigned to the electron capture by the two-fold degenerate π* orbital of the E symmetry of C3v group; the second was assigned to a σ* shape resonance in the A1 symmetry. We compared our cross sections with theoretical results and experimental data available in the literature, and in general we found good agreement for the positions of the two resonances

Low-energy positron collisions with CH

We present calculated elastic integral cross section (ICS) for low-energy positron scattering by formaldehyde-water complexes (hydrogen-bonded pairs CH2O⋯ H2O). We considered four different structures for the complex obtained by classical Monte Carlo simulations in water environment at room temperature. We also present results for formaldehyde in gas phase. The calculations used the Schwinger multichannel method and were carried out in the static-polarization level of approximation, for energies from 0.5 eV to 10 eV. We also employed the Born-closure procedure to account for the long range potential due to the permanent dipole moment of the complexes and the formaldehyde molecule. We compared our results obtained in gas and liquid phases to investigate the effect of microsolvation in the ICS. We also compared our results for the formaldehyde molecule with the results available in the literature

Low-energy positron and electron scattering by methylamine

We present elastic integral (ICS), momentum transfer (MTCS) and differential cross sections (DCS) for low-energy positron and electron scattering by methylamine. The ICS and DCS results were obtained with the Schwinger multichannel method (SMC) for both projectiles. For the electron case only, we used the SMC version implemented with pseudopotentials. Our ICS results for electron scattering were compared with the experimental total cross section from [C. Szmytkowski, A.M. Krzysztofowicz, J. Phys. B 28, 4291 (1995)] showing reasonable agreement. We found a σ∗ shape resonance at around 9.0 eV, which is close to the experimental value of 8.5 eV. We also compared our data for electron scattering with the ones obtained for positron scattering. To the best of our knowledge, there is no experimental data for positron-methylamine collision to compare against

Theoretical study on positron scattering by benzene over a broad energy range

7 pags., 6 figs., 1 tab.In this paper two theoretical methodologies, the Schwinger multichannel (SMC) method and the independent atom model with the screening corrected additivity rule (IAM-SCAR), were employed to study positron scattering by benzene over a broad impact energy range. The SMC calculations were carried out in the static plus polarization approximation, accounting for the elastic channel, for impact energies up to 20 eV. The IAM-SCAR method covered energies up to 1000 eV to provide total, elastic, ionization, excitation, and positronium formation cross sections. In the low-energy region we discuss how the description of the polarization effects affects the cross sections. In particular, our calculations support the existence of a bound state in the positron scattering by benzene, in agreement with previous predictions by Young and Surko [Phys. Rev. A 77, 052704 (2008)NIMBEU0168-583X10.1103/PhysRevA.77.052704].A.S.B. acknowledges support from Brazilian Agency Coordenação de Aperfeiçoamento de Pessoal de Nível Superior. M.H.F.B. acknowledges support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico and from Financiadora de Estudos e Projetos (under project CTInfra). A.S.B. and M.H.F.B. also acknowledge computational support from Prof. Carlos M. de Carvalho at LFTC-DFis-UFPR and at LCPAD-UFPR, and from CENAPAD-SP. F.B. and G.G. acknowledge partial financial support from the Spanish Ministerio de Ciencia, Innovación y Universidades (Project No. FIS2016-80440)