Electronic Excitation Of The Lb2 State Of Furan By Electron Impact

We report on recent results obtained in studies involving electronically inelastic electron scattering from furan. In particular, we considered the electronic transition from ground state to the 1B2 excited state. The scattering calculations employed the Schwinger multichannel method implemented with pseudopotentials and were carried out up to a nine-state close-coupling plus polarization level of approximation.388PART 1Boudaïffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., (2000) Science, 287 (5458), p. 1658. , 10.1126/science.287.5458.1658 0036-8075Pan, X., Cloutier, P., Hunting, D., Sanche, L., (2003) Phys. Rev. Lett., 90 (20), p. 208102. , 10.1103/PhysRevLett.90.208102 0031-9007Huels, M.A., Boudaïffa, B., Cloutier, P., Hunting, D., Sanche, L., (2003) J. Am. Chem. Soc., 125 (15), p. 4467. , 10.1021/ja029527x 0002-7863Martin, F., Burrow, P.D., Cai, Z., Cloutier, P., Hunting, D., Sanche, L., (2004) Phys. Rev. Lett., 93 (6), p. 068101. , 10.1103/PhysRevLett.93.068101 0031-9007Sanche, L., (2005) Eur. Phys. J., 35 (2), p. 367. , 10.1140/epjd/e2005-00206-6 1434-6060 DFlicker, W.M., Mosher, O.A., Kuppermann, A., (1975) J. Chem. Phys., 64 (4), p. 1315. , 10.1063/1.432397 0021-9606Van Veen, E.H., (1976) Chem. Phys. Lett., 41 (3), p. 535. , 10.1016/0009-2614(76)85411-5 0009-2614Giuliani, A., Hubin-Franskin, M.J., (2001) Int. J. Mass Spectrom., 205 (1-3), p. 163. , 10.1016/S1387-3806(00)00318-3 1387-3806Motte-Tollet, F., Eustatiu, G., Roy, D., (1996) J. Chem. Phys., 105 (17), p. 7448. , 10.1063/1.472572 0021-9606Modelli, A., Burrow, P.D., (2004) J. Phys. Chem., 108 (26), p. 5721. , 10.1021/jp048759a 1089-5639 AMuftakhof, M.V., Mazunov, V.A., Khvostenko, V.I., (1990) Russian Chem. Bulletin, 39 (4), p. 831. , 10.1007/BF00960360 0568-5230Khvostenko, V.I., Vorob'Yov, A.S., Khvostenko, O.G., (1990) J. Phys. B: At. Mol. Opt. Phys., 23 (12), p. 1975. , 10.1088/0953-4075/23/12/008 0953-4075Muftakhof, M.V., Asfandiarov, N.L., Khvostenko, V.I., (1994) J. Electron Spectrosc. Relat. Phenom., 69 (2), p. 165. , 10.1016/0368-2048(94)02047-4 0368-2048Muftakhof, M.V., Mazunov, V.A., Takhistov, V.V., (1994) Russian Chem. Bulletin, 43 (6), p. 988. , 10.1007/BF01558063 1066-5285Dampc, M., Zubek, M., (2008) Int. J. Mass Spectrom., 277 (1-3), p. 52. , 10.1016/j.ijms.2008.04.010 1387-3806Sulzer, P., Ptasinska, S., Zappa, F., Mielewska, B., Milosavljevic, A.R., Scheier, P., Märk, T.D., Illenberger, E., (2006) J. Chem. Phys., 125 (4), p. 044304. , 10.1063/1.2222370 0021-9606Szmytkowski, C., Mozejko, P., Ptasinska-Denga, E., Sabisz, A., (2010) Phys. Rev., 82 (3), p. 032701. , 10.1103/PhysRevA.82.032701 1050-2947 ABettega, M.H.F., Lima, M.A.P., (2007) J. Chem. Phys., 126 (19), p. 194317. , 10.1063/1.2739514 0021-9606Khakoo, M.A., Muse, J., Ralphs, K., Da Costa, R.F., Bettega, M.H.F., Lima, M.A.P., (2010) Phys. Rev., 81 (6), p. 062716. , 10.1103/PhysRevA.81.062716 1050-2947 ADa Costa, R.F., Bettega, M.H.F., Lima, M.A.P., (2008) Phys. Rev., 77 (1), p. 012717. , 10.1103/PhysRevA.77.012717 1050-2947 ATakatsuka, K., McKoy, V., (1981) Phys. Rev., 24, p. 2437. , 0556-2791 ATakatsuka, K., McKoy, V., (1984) Phys. Rev., 30 (4), p. 1734. , 10.1103/PhysRevA.30.1734 0556-2791 ABettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev., 47 (2), p. 1111. , 10.1103/PhysRevA.47.1111 1050-2947 A(1998) CRC Handbook of Chemistry and Physics, , 79th ed. ed Lide D R (Boca Raton: CRC)Bettega, M.H.F., Natalense, A.P.P., Lima, M.A.P., Ferreira, L.G., (1996) Int. J. Quantum Chem., 60 (4), p. 821. , 10.1002/(SICI)1097-461X(1996)60:43.0.CO;2-Z 0020-7608Dunning Jr., T.H., (1970) J. Chem. Phys., 53 (7), p. 2823. , 10.1063/1.1674408 0021-9606Bauschlicher, C.W., (1980) J. Chem. Phys., 72 (2), p. 880. , 10.1063/1.439243 0021-9606Winstead, C., McKoy, V., (1998) Phys. Rev., 57 (5), p. 3589. , 10.1103/PhysRevA.57.3589 1050-2947 AWinstead, C., McKoy, V., Bettega, M.H.F., (2005) Phys. Rev., 72 (4), p. 042721. , 10.1103/PhysRevA.72.042721 1050-2947 AChaudhuri, P., Varella, M.T.N., Carvalho, C.R.C., Lima, M.A.P., (2004) Nucl. Instrum. Methods Phys. Res., 221, p. 69. , 10.1016/j.nimb.2004.03.033 0168-583X BDa Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2005) J. Phys. B: At. Mol. Phys., 38 (24), p. 4363. , 0953-4075 003Communication, P., Fact, the Study Related with the Electronic Excitation of the 3B2 and 3A1 Excited States of Furan by Electron Impact Has Been Developed in A Collaborative Project Involving Several Groups from Brazil and One Group in the US

Electron Collisions With α-d -glucose And Β-d -glucose Monomers

The development of new alternative routes for production of second generation ethanol from sugarcane biomass poses a challenge to the scientific community. Current research in this field addresses the use of a plasma-based pretreatment of the lignocellulosic raw material. With the aim to provide a theoretical background for this experimental technique we investigate the role of low-energy electrons from the plasma in the rupture of the matrix of cellulosic chains. In this paper, we report calculated cross sections for elastic scattering of low-energy electrons by the α - and Β-D -glucose monomers. The calculations employed the Schwinger multichannel method with pseudopotentials and were carried out at the static-exchange and static-exchange plus polarization levels of approximation. Through the comparison of the results obtained with inclusion of polarization effects we discuss the influence of the different conformations of the hydroxyl group linked to the anomeric carbon on the resonance spectra of these molecules. Resonant structures appearing at different energies for α - and Β -glucose at the low-energy regime of impact energies can be understood as a fingerprint of an "isomeric effect" and suggest that distinct fragmentation mechanisms proceeding via σ* shape resonances may become operative depending on the glucose anomer under consideration. For energies above 15 eV the integral elastic cross sections are very similar for both monomers. Differential cross sections for the glucopyranose anomers considered in this work are typically dominated by a strong forward scattering due to the molecules' large electric dipole moments and, for energies close to the resonances' positions, they display particular features at the intermediate angular region, notably a pronounced f -wave scattering pattern, that are probably associated with the presence of those structures. © 2010 American Institute of Physics.13212Leite, R.C.D., Leal, M.R.L.V., Cortez, L.A.B., Griffin, W.M., Scandiffio, M.I.G., (2009) Energy, 34, p. 655. , ENEYDS 0360-5442,. 10.1016/j.energy.2008.11.001Amorim, J., Corr̂a, J.A.S., Oliveira, C.A., (2008), Patent No. 018080043419 (10 July)Oliveira, C., Souza Corr̂a, J.A., Gomes, M.P., Sismanoglu, B.N., Amorim, J., (2008) Appl. Phys. Lett., 93, p. 041503. , APPLAB 0003-6951,. 10.1063/1.2967016Garscadden, A., (1992) Z. Phys. D: At., Mol. Clusters, 24, p. 97. , ZDACE2 0178-7683,. 10.1007/BF01426692Huo, W.M., Kim, Y.K., (1999) IEEE Trans. Plasma Sci., 27, p. 1225. , ITPSBD 0093-3813,. 10.1109/27.799798Christophorou, L.G., Olthoff, J.K., (2002) Appl. Surf. Sci., 192, p. 309. , ASUSEE 0169-4332,. 10.1016/S0169-4332(02)00033-8Boudaffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., Sanche, L., Huels, M.A., Sanche, L., (2000) Science, 287, p. 1658. , See, for example, SCIEAS 0036-8075, () 10.1126/science.287.5458.1658;, Eur. Phys. J. D EPJDF6 1434-6060 35, 367 (2005) 10.1140/epjd/e2005-00206-6;, J. Am. Chem. Soc. JACSAT 0002-7863 125, 4467 (2003) 10.1021/ja029527x;, Phys. Rev. Lett. PRLTAO 0031-9007 93, 068101 (2004) (and references therein). 10.1103/PhysRevLett.93.068101Mozejko, P., Sanche, L., (2005) Radiat. Phys. Chem., 73, p. 77. , RPCHDM 0969-806X,. 10.1016/j.radphyschem.2004.10.001König, C., Kopyra, J., Bald, I., Illenberger, E., (2006) Phys. Rev. Lett., 97, p. 018105. , PRLTAO 0031-9007,. 10.1103/PhysRevLett.97.018105Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 244302. , JCPSA6 0021-9606,. 10.1063/1.2424456Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 074302. , JCPSA6 0021-9606,. 10.1063/1.2263824Bouchiha, D., Gorfinkiel, J.D., Caron, L.G., Sanche, L., (2006) J. Phys. B, 39, p. 975. , JPAPEH 0953-4075,. 10.1088/0953-4075/39/4/021Trevisan, C.S., Orel, A.E., Rescigno, T.N., (2006) J. Phys. B, 39, p. 255. , JPAPEH 0953-4075,. 10.1088/0953-4075/39/12/L01Colyer, C.J., Vizcaino, V., Sullivan, J.P., Brunger, M.J., Buckman, S.J., (2007) N. J. Phys., 9, p. 41. , 10.1088/1367-2630/9/2/041 1367-2630Bettega, M.H.F., Lima, M.A.P., (2007) J. Chem. Phys., 126, p. 194317. , JCPSA6 0021-9606,. 10.1063/1.2739514Fleig, T., Knecht, S., Hättig, C., (2007) J. Phys. Chem. A, 111, p. 5482. , See, for instance, JPCAFH 1089-5639, () (and references therein). 10.1021/jp0669409Modelli, A., Burrow, P.W., (2004) J. Phys. Chem. A, 108, p. 5721. , JPCAFH 1089-5639,. 10.1021/jp048759aSulzer, P., Ptasinska, S., Zappa, F., Mielewska, B., Milosavljevic, A.R., Scheier, P., Märk, T.D., Illenberger, E., (2006) J. Chem. Phys., 125, p. 044304. , JCPSA6 0021-9606,. 10.1063/1.2222370Gu, J., Xie, Y., Iii, F.S.H., (2005) J. Am. Chem. Soc., 127, p. 1053. , JACSAT 0002-7863,. 10.1021/ja0400990Berdys, J., Skurski, P., Simons, J., (2004) J. Phys. Chem. B, 108, p. 5800. , JPCBFK 1089-5647,. 10.1021/jp049728iRescigno, T.N., Trevisan, C.S., Orel, A.E., (2006) Phys. Rev. Lett., 96, p. 213201. , PRLTAO 0031-9007,. 10.1103/PhysRevLett.96.213201Scheer, A.M., Mozejko, P., Gallup, G.A., Burrow, P.D., (2007) J. Chem. Phys., 126, p. 174301. , JCPSA6 0021-9606,. 10.1063/1.2727460Gallup, G.A., Burrow, P.D., Fabrikant, I.I., (2009) Phys. Rev. A, 79, p. 042701. , PLRAAN 1050-2947,. 10.1103/PhysRevA.79.042701Gallup, G.A., Burrow, P.D., Fabrikant, I.I., (2009) Phys. Rev. A, 80, p. 046702. , PLRAAN 1050-2947,. 10.1103/PhysRevA.80.046702Rescigno, T.N., Trevisan, C.S., Orel, A.E., (2009) Phys. Rev. A, 80, p. 046701. , PLRAAN 1050-2947,. 10.1103/PhysRevA.80.046701Skalick, T., Allan, M., (2004) J. Phys. B, 37, p. 4849. , JPAPEH 0953-4075,. 10.1088/0953-4075/37/24/010Ibnescu, B.C., May, O., Monney, A., Allan, M., (2007) Phys. Chem. Chem. Phys., 9, p. 3163. , PPCPFQ 1463-9076,. 10.1039/b704656aTakatsuka, K., McKoy, V., Takatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , PLRAAN 1050-2947, () 10.1103/PhysRevA.24.2473;, Phys. Rev. A PLRAAN 1050-2947 30, 1734 (1984). 10.1103/PhysRevA.30.1734Bettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev. A, 47, p. 1111. , PLRAAN 1050-2947,. 10.1103/PhysRevA.47.1111Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2004) J. Phys. B, 37, p. 129. , JPAPEH 0953-4075, () 10.1088/0953-4075/37/6/L03;, J. Phys. B JPAPEH 0953-4075 38, 4363 (2005). 10.1088/0953-4075/38/24/003Chaudhuri, P., Varella, M.T.D.N., Carvalho, C.R.C., Lima, M.A.P., Chaudhuri, P., Varella, M.T.D.N., Carvalho, C.R.C., Lima, M.A.P., (2004) Nucl. Instrum. Methods Phys. Res. B, 221, p. 69. , NIMBEU 0168-583X, () 10.1016/j.nimb.2004.03.033;, Phys. Rev. A PLRAAN 1050-2947 69, 042703 (2004). 10.1103/PhysRevA.69.042703Da Costa, R.F., Bettega, M.H.F., Lima, M.A.P., (2008) Phys. Rev. A, 77, p. 012717. , PLRAAN 1050-2947,. 10.1103/PhysRevA.77.012717Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347. , JCCHDD 0192-8651,. 10.1002/jcc.540141112Cramer, C.J., Truhlar, D.G., (1993) J. Am. Chem. Soc., 115, p. 5745. , JACSAT 0002-7863,. 10.1021/ja00066a046Corchado, J.C., Sánchez, M.L., Aguilar, M.A., (2004) J. Am. Chem. Soc., 126, p. 7311. , JACSAT 0002-7863,. 10.1021/ja0398767Bachelet, G.B., Hamann, D.R., Schlüter, M., (1982) Phys. Rev. B, 26, p. 4199. , PRBMDO 0163-1829,. 10.1103/PhysRevB.26.4199Bettega, M.H.F., Natalense, A.P.P., Lima, M.A.P., Ferreira, L.G., (1996) Int. J. Quantum Chem., 60, p. 821. , IJQCB2 0020-7608,. 10.1002/(SICI)1097-461X(1996)60:43.0.CO;2-ZWinstead, C., McKoy, V., Winstead, C., McKoy, V., Bettega, M.H.F., (1998) Phys. Rev. A, 57, p. 3589. , PLRAAN 1050-2947, () 10.1103/PhysRevA.57.3589;, Phys. Rev. A PLRAAN 1050-2947 72, 042721 (2005). 10.1103/PhysRevA.72.042721Bettega, M.H.F., Winstead, C., McKoy, V., (2006) Phys. Rev. A, 74, p. 022711. , PLRAAN 1050-2947,. 10.1103/PhysRevA.74.022711Bauschlicher, C.W., (1980) J. Chem. Phys., 72, p. 880. , JCPSA6 0021-9606,. 10.1063/1.439243Bettega, M.H.F., Da Costa, R.F., Lima, M.A.P., (2008) Phys. Rev. A, 77, p. 052706. , PLRAAN 1050-2947,. 10.1103/PhysRevA.77.052706Khakoo, M.A., Blumer, J., Keane, K., Campbell, C., Silva, H., Lopes, M.C.A., Winstead, C., Bettega, M.H.F., (2008) Phys. Rev. A, 77, p. 042705. , PLRAAN 1050-2947,. 10.1103/PhysRevA.77.04270

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 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

Early Detection of t(8;21) Chromosomal Translocations During Treatment of PML-RARA Positive Acute Promyelocytic Leukemia: A Case Study

Here we describe a female patient who developed acute promyelocytic leukemia (APL) characterized by t(l5;17) translocation at diagnosis. The patient began treatment with all-trans retinoic acid (ATRA) + chemotherapy. During follow up, the patient was found to be negative for the t(15;17) transcript after 3 months of therapy which remained undetectable, thereafter. However, the emergence of a small clone with a t(8;21) abnormality was observed in the bone marrow and peripheral blood (PB) cells between 3 and 18 months following treatment initiation. The abnormal translocation observed in PB cells obtained at 3 months was detected after the second cycle of consolidation therapy and reappeared at 15 months during maintenance treatment, a period without ATRA. Although based on a single case, we conclude that genetic screening of multiple translocations in AML patients should be requested to allow early identification of other emerging clones during therapy that may manifest clinically following treatment

Electron Collisions With Ethylene: The Role Of Multichannel-coupling Effects

We report integral and differential cross sections for elastic and electronically inelastic (X1Ag→a3B1u) electron scattering by ethylene. The Schwinger multichannel method with pseudopotentials 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 5.7 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 the convergence of the elastic and the (X1Ag→a3B1u) excitation cross sections at higher collision energies. We found good agreement between the present calculated total cross section (which includes elastic, inelastic, and ionization contributions, the latter estimated with the binary-encounter-Bethe model) and the experimental data

Electron collisions with phenol: Total, integral, differential, and momentum transfer cross sections and the role of multichannel coupling effects on the elastic channel

14 págs.; 12 figs.; 2 tabs.© 2015 AIP Publishing LLC. 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)].The 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.Peer Reviewe