192 research outputs found
An Experimental And Theoretical Investigation Into The Excited Electronic States Of Phenol
No full textWe present experimental electron-energy loss spectra (EELS) that were measured at impact energies of 20 and 30 eV and at angles of 90° and 10°, respectively, with energy resolution ∼70 meV. EELS for 250 eV incident electron energy over a range of angles between 3°and 50°have also been measured at a moderate energy resolution (∼0.9 eV). The latter spectra were used to derive differential cross sections and generalised oscillator strengths (GOS) for the dipole-allowed electronic transitions, through normalization to data for elastic electron scattering from benzene. Theoretical calculations were performed using time-dependent density functional theory and single-excitation configuration interaction methods. These calculations were used to assign the experimentally measured spectra. Calculated optical oscillator strengths were also compared to those derived from the GOS data. This provides the first investigation of all singlet and triplet excited electronic states of phenol up to the first ionization potential. © 2014 AIP Publishing LLC.1417ARC; Australian Respiratory Council Nível SuperiorRagauskas, A.J., (2006) Science, 311, p. 484. , 10.1126/science.1114736Himmel, M.E., Ding, S.-Y., Johnson, D.K., Adney, W.S., Nimlos, M.R., Brady, J.W., Foust, T.D., (2007) Science, 315, p. 804. , 10.1126/science.1137016Klarhöfer, L., Viöl, W., Maus-Friedrichs, W., (2010) Holzforschung, 64, p. 331. , 10.1515/hf.2010.048Schultz-Jensen, N., Leipold, F., Bindslev, H., Thomsen, A., (2011) Appl. Biochem. Biotechnol., 163, p. 558. , 10.1007/s12010-010-9062-5Amorim, J., Oliveira, C., Souza-Corrêa, J.A., Ridenti, M.A., (2013) Plasma Processes Polym., 10, p. 670. , 10.1002/ppa201200158Souza-Corrêa, J.A., Ridenti, M.A., Oliveira, C., Araújo, S.R., Amorim, J., (2013) J. Phys. Chem. 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Transport coefficients and cross sections for electrons in water vapour: comparison of cross section sets using an improved Boltzmann equation solution
No full textThis 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)]
Electron collisions with phenol: total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel
No full textCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOWe 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 amplitudes 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)].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 amplitudes 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)].14210114CNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOCNPQ - CONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICOFAPESP - FUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULOSem informaçãoSem informaçãoTashiro, M., (2008) J. Chem. 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B: At., Mol. Opt. Phys., 46Palihawadana, P., Sullivan, J.P., Buckman, S.J., Masín, Z., Gorfinkiel, J.D., Blanco, F., García, G., Brunger, M.J., (2013) J. Chem. Phys., 139Setina, J., (1999) Metrologia, 36, p. 623Brunger, M.J., Buckman, S.J., (2002) Phys. Rep., 357, p. 215Cho, H., Gulley, R.J., Sunohara, K., Kitajima, M., Uhlmann, L.J., Tanaka, H., Buckman, S.J., (2001) J. Phys. B: At., Mol. Opt. Phys., 34, p. 1019De Souza, G.L.C., Dos Santos, A.S., Lucchese, R.R., Machado, L.E., Brescansin, L.M., Manini, H.V., Iga, I., Lee, M.-T., (2012) Chem. Phys., 393, p. 19Sueoka, O., (1988) J. Phys. B: At., Mol. Opt. Phys., 21, p. L631Mozejko, P., Kasperski, G., Karwasz, G.P., Szmytkowski, C., Brusa, R.S., Zecca, A., (1996) Chem. Phys. Lett., 257, p. 309The authors acknowledge support from the Brazilian agency Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq). R.F.da.C., M.T.do.N.V., E.M.de.O and M.A.P.L. acknowledge support from Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP). The present SMCPP calculations were performed at IFGW-UNICAMP, LCPAD-UFPR, and LFTC-DFis-UFPR. M.H.F.B. acknowledges computational support from Professor Carlos de Carvalho. D.B.J. and M.J.B. acknowledge the Australian Research Council (ARC) for some financial support, in particular D.B.J. thanks the ARC for a Discovery Early Career Researcher Award. M.J.B. also thanks CNPq for his Special Visiting Professor award at the Federal University of Juiz de Fora. P.L.-V. acknowledges support from the Portuguese Foundation for Science and Technology, FCT-MEC though research Grant Nos. PEst-OE/FIS/UI0068/2014 and PTDC/FIS-ATO/1832/2012
Electronic excitation of H
No full textThe electronic excitation of H2O molecule by positron impact for the (1b1→4a1)1B1 and (3a1→4a1)1A1 transitions has been calculated from threshold to 60 eV. The calculations were performed with the Schwinger multichannel method considering two and three channel-coupling schemes. We have found that the electronic excitation cross sections induced by positron impact show negligible dependence with the number of collision channels taken into account and seem to be always smaller or at most of the same magnitude than the corresponding ones for electrons using similar representations for the target excited states. The calculated cross sections exhibit lower magnitude when compared to the experimental data of Tattersall et al. [W. Tattersall, L. Chiari, J.R. Machacek, E. Anderson, R.D.White, M.J. Brunger, S.J. Buckman, G. Garcia, F. Blancoand J.P. Sullivan, J. Chem. Phys. 140, 044320 (2014)], while showing good agreement with the excitation cross sections recommended by Blanco et al. [F. Blanco, A.M. Roldán, K. Krupa, R.P. McEachran, R.D. White, S. Marjanović, Z. Lj. Petrović, M.J. Brunger, J.R. Machacek, S.J. Buckman, J.P. Sullivan, L. Chiari, P. Limão-Vieira, G. García, J. Phys. B: At. Mol. Opt. Phys. 49, 145001 (2016)] for energies above 30 eV. Perspectives to go beyond this prelusive investigation on positron-H2O electronic excitation, such as inclusion of target polarization effects, are discussed
Electron swarm transport in THF and water mixtures
No full text6 pags.; 7 figs. Contribution to the Topical Issue “Electron and Positron Induced Processes”, edited by Michael Brunger, Radu
Campeanu, Masamitsu Hoshino, Oddur Ing´olfsson, Paulo Lim˜ao-Vieira, Nigel Mason, Yasuyuki Nagashima and Hajime Tanuma.The transport coefficients of electrons in mixtures of gaseous water and tetrahydrofuran (THF) are calculated using a multi-term solution of the Boltzmann equation. Electron transport coefficients at room temperature are presented over a range of reduced electric fields from 0.1-1000 Td, with significant differences between the behaviour in pure water and pure THF being found. The influence of the water to THF mixture ratio on the calculated transport coefficients is also presented. © 2014 EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg.Spanish Ministerio de Economia y Competitividad (Project FIS2012-31230) and MONTRS Projects ON171037 (and III41011).Peer Reviewe
Electron drift velocities in He and water mixtures: measurements and an assessment of the water vapour cross-section sets
No full textThe drift velocity of electrons in mixtures of gaseous water and helium is measured over the range of reduced electric fields 0.1–300 Td using a pulsed-Townsend technique. Admixtures of 1% and 2% water to helium are found to produce negative differential conductivity (NDC), despite NDC being absent from the pure gases. The measured drift velocities are used as a further discriminative assessment on the accuracy and completeness of a recently proposed set of electron-water vapour cross-sections [K. F. Ness, R. E. Robson, M. J. Brunger, and R. D. White, J. Chem. Phys.136, 024318 (2012)]. A refinement of the momentum transfer cross-section for electron-water vapour scattering is presented, which ensures self-consistency with the measured drift velocities in mixtures with helium to within approximately 5% over the range of reduced fields considered
Complex Unfamiliar Entries in the Airport Context
No full textAirport managers tend to view airport efficiency through the lens of their own experience based on measurements of travelers\u27 interactions with the airline after the traveler has entered the airport process. They ignore the times when the traveler is not empirically measurable, for example, the period between arrival at the airport and checks-in with the airline, and therefore miss important insight into how travelers cope with uncertainty and anxiety of the airport experience. In this paper, the author, an Airline Executive, suggests that ethnographic studies based on the techniques of rich observation, note-taking, coding, and inductive analysis will be a useful complement to airline/airport measures because ethnography can focus on travelers\u27 behaviors from the travelers\u27 point-of-view. Airport studies based on ethnographic studies should contain richer, more behaviorally complex and more customer-centric insights, leading to better, comprehensive problem identification and process redesign
Transport properties of electron swarms in tetrahydrofuran under the influence of an applied electric field
No full textUsing an almost complete set of electron impact cross sections for scattering from the important biomolecule tetrahydrofuran (THF), compiled as a part of this study, swarm transport coefficients are determined by solving the Boltzmann's equation over the range of applied reduced fields from 0.01 to 10 000 Td. The present investigation highlights the experimental issues associated with, and the real need for, measurements of the corresponding THF transport coefficients, so that the self-consistency of our proposed cross section set might be evaluated
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