Polarization Effects On Electronic Excitation Of Molecules By Low-energy Electron Impact: Study On E- -furan Scattering

The Schwinger multichannel method is applied to study the influence of polarization effects on the electronic excitation of the furan molecule by low-energy electron impact. We discuss the importance of inclusion of these effects through the comparison of theoretical results for the electronic excitation of the B3 2 state of furan obtained with and without the proper treatment of the polarization of the target. The electron-furan scattering presents two prominent shape resonances in the A2 2 and B2 1 symmetries at around the electronic excitation threshold of the B3 2 state (3.7 eV). At this low-energy, the inclusion of polarization effects in the calculation moves to lower energies the resonances positions obtained either in the close-coupling or in the static-exchange level of approximation. This phenomenon strongly influences the electronic excitation process. The present results show that a simple close-coupling calculation cannot be applied for molecular systems with low-energy electronic excitation thresholds around misplaced resonances. © 2008 The American Physical Society.771Boudaïffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., (2000) Science, 287, p. 1658. , SCIEAS 0036-8075 10.1126/science.287.5458.1658Sanche, L., (2005) Eur. Phys. J. D, 35, p. 367. , EPJDF6 1434-6060 10.1140/epjd/e2005-00206-6Martin, F., Burrow, P.D., Cai, Z., Cloutier, P., Hunting, D., Sanche, L., (2004) Phys. Rev. Lett., 93, p. 068101. , PRLTAO 0031-9007 10.1103/PhysRevLett.93.068101Zecca, A., Perazzolli, C., Brunger, M.J., (2005) J. Phys. B, 38, p. 2079. , 0022-3700Mozejko, 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. , 0022-3700Trevisan, C.S., Orel, A.E., Rescigno, T.N., (2006) J. Phys. B, 39, p. 255. , 0022-3700Colyer, C.J., Vizcaino, V., Sullivan, J.P., Brunger, M.J., Buckman, S.J., (2007) New J. Phys., 9, p. 41. , NJOPFM 1367-2630 10.1088/1367-2630/9/2/041Bettega, 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. , 1089-5639Modelli, 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 10.1063/1.2222370Palmer, M.H., Walker, I.C., Ballard, C.C., Guest, M.F., (1995) Chem. Phys., 192, p. 111. , CMPHC2 0301-0104 10.1016/0301-0104(94)00386-OTakatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734. , PLRAAN 1050-2947 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., (2005) J. Phys. B, 38, p. 4363. , 0022-3700Bachelet, 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. , 0020-7608Chaudhuri, P., Varella N. Do, M.T., De Carvalho, C.R.C., Lima, M.A.P., (2004) Phys. Rev. A, 69, p. 042703. , PLRAAN 1050-2947 10.1103/PhysRevA.69.042703Hunt, W.J., Goddard, W.A., (1969) Chem. Phys. Lett., 3, p. 414. , CHPLBC 0009-2614 10.1016/S0009-2614(99)00340-1Wan, J., Meller, J., Hada, M., Ehara, M., Nakatsujia, H., (2000) J. Chem. Phys., 113, p. 7853. , JCPSA6 0021-9606 10.1063/1.1316034Giuliani, A., Hubin-Franskin, M.-J., (2001) Int. J. Mass Spectrom., 205, p. 163. , 1387-3806Allan, M., Bauschlicher, C.W., (1980) J. Chem. Phys., 72, p. 880. , JCPSA6 0021-9606 10.1063/1.439243Winstead, C., McKoy, V., Bettega, M.H.F., (2005) Phys. Rev. A, 72, p. 042721. , PLRAAN 1050-2947 10.1103/PhysRevA.72.04272

Electron Scattering From Molecules: Applications Of The Schwinger Multichannel Method To E--co And E--c2h 4 Collisions

To illustrate our recent efforts to obtain electronic excitation cross sections of molecules by electron impact, we present in this paper results for the X 1Σ a 3Π and A 1Π transitions of CO obtained with the Schwinger multichannel method. Our results are in good agreement with other theoretical calculations, although not so good when compared with experiments. We also discuss the importance of inclusion of polarization effects to obtain electronic excitation cross sections of some molecules through an example using the C2H4 molecule, which has a triplet state with a low-energy threshold. Finally, we present a very simple rule to estimate integral electronic excitation cross sections using the differential cross section (DCS) at 900, which can be useful to experimentalists using apparatus with difficulties to measure the DCS's at angles around 0 and 180 degrees. We show its efficiency for the present electronic excitation of the C2H4 molecule by electron impact. © 2007 IOP Publishing Ltd.881Garscadden, A., (1992) Z. Phys., 24 (2), pp. 97-99Boudaïffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., (2000) Science, 287 (5458), pp. 1658-1660Da Costa, R.F., Da Paixão, F.J., Map, L., (2004) J. Phys. B: At. Mol. Phys., 37 (6), pp. 129-L135Da Costa, R.F., Da Paixão, F.J., Map, L., (2005) J. Phys. B: At. Mol. Phys., 38 (24), pp. 4363-4378Da Costa, R.F., Map, L., (2006) Int. J. Quantum Chem., 106 (13), pp. 2664-2676Nonum Da Costa, R.F., Map, L., (2007) Phys. Rev., 75, p. 022705Sun, Q., Winstead, C., McKoy, V., Lima, M.A.P., (1992) J. Chem. Phys., 96 (5), pp. 3531-3535Rescigno, T.N., Schneider, B.I., (1992) Phys. Rev., 45 (5), pp. 2894-2902Takatsuka, K., McKoy, V., (1981) Phys. Rev., 24 (5), pp. 2473-2480Takatsuka, K., McKoy, V., (1984) Phys. Rev., 30 (4), pp. 1734-1740Chaudhuri, P., Varella Do, T.M.N., Carvalho, C.R.C., Map, L., (2004) Nucl. Instrum. Methods Phys. Res., 221, pp. 69-75Chaudhuri, P., Varella Do, T.M.N., Carvalho, C.R.C., Map, L., (2004) Phys. Rev., 69, p. 042703Lane, N.F., (1980) Rev. Mod. Phys., 52 (1), pp. 29-119Sun, Q.Y., Winstead, C., McKoy, V., (1992) Phys. Rev., 46 (11), pp. 6987-6994Morgan, L.A., Tennyson, J., (1993) J. Phys. B: At. Mol. Opt. Phys., 26 (15), pp. 2429-2441Lee, M.-T., MacHado, A.M., Fujimoto, M.M., MacHado, L.E., Brescansin, L.M., (1996) J. Phys. B: At. Mol. Opt. Phys., 29 (18), pp. 4285-4301Furlong, J.M., Newell, W.R., (1996) J. Phys. B: At. Mol. Opt. Phys., 29 (2), pp. 331-338Leclair, L.R., Trajmar, S., (1996) J. Phys. B: At. Mol. Opt. Phys., 29 (22), pp. 5543-5566Zetner, P.W., Kanik, I., Trajmar, S., (1998) J. Phys. B: At. Mol. Opt. Phys., 31 (10), pp. 2395-2413Trajmar, S., Szabo, A., Ostlund, N.S., (1989) Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, pp. 194-197Da Costa, R.F., Bettega, M.H.F., Lima, M.A.P., Van Veen, E.H., (1976) Chem. Phys. Lett., 41 (3), p. 540Asmis, K.R., Allan, M., (1997) J. Chem. Phys., 106 (17), pp. 7044-7046Da Costa, R.F., Bettega, M.H.F., Lima, M.A.P., Da Costa, R.F., Bettega, M.H.F., Lima, M.A.P.

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. 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Electronic Excitation Of The Lb2 State Of Furan By Electron Impact

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Polarization Effects On Electronic Excitation Of The A B3 1u State Of Ethylene By Low-energy Electron Impact

In this work, we investigated the influence of polarization effects on the electronic excitation of the a B3 1u state of ethylene. We employed the Schwinger multichannel method implemented with pseudopotentials to compute the elastic and the inelastic scattering cross sections for energies between 0 and 8 eV. Elastic calculations were performed in the static-exchange and static-exchange plus polarization approximations, and inelastic calculations were performed in a two-channel approximation with and without the inclusion of polarization effects. The scattering amplitudes are generated in the scope of the minimal orbital basis for single configuration interactions strategy. Ethylene presents a shape resonance in the B2 2g symmetry located close to the threshold of the a B3 1u state. We show that the inclusion of polarization effects has a great influence on the excitation cross section and also that, in this case, just the two-channel close coupling without polarization is not enough to provide reliable results. In particular, our computed inelastic differential cross sections obtained with the proper treatment of polarization are in better agreement with the experimental values. They are smaller in magnitude than those obtained in the two-channel calculation without the inclusion of polarization effects. These results confirm our expectations reported in a recent publication on electron collisions with furan. © 2008 The American Physical Society.774Boudaïffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., (2000) Science, 287, p. 1658. , SCIEAS 0036-8075 10.1126/science.287.5458.1658Sanche, L., (2005) Eur. Phys. J. D, 35, p. 367. , EPJDF6 1434-6060 10.1140/epjd/e2005-00206-6Martin, F., Burrow, P.D., Cai, Z.L., Cloutier, P., Hunting, D., Sanche, L., (2004) Phys. Rev. Lett., 93, p. 068101. , PRLTAO 0031-9007 10.1103/PhysRevLett.93.068101Trevisan, C.S., Orel, A.E., Rescigno, T.N., (2003) Phys. Rev. A, 68, p. 062707. , PLRAAN 1050-2947 10.1103/PhysRevA.68.062707Winstead, C., McKoy, V., Bettega, M.H.F., (2005) Phys. Rev. A, 72, p. 042721. , PLRAAN 1050-2947 10.1103/PhysRevA.72.042721Kitajima, M., Sakamoto, Y., Gulley, R.J., Hoshino, M., Gibson, J.C., Tanaka, H., Buckman, S.J., (2000) J. Phys. B, 33, p. 1687. , JPAPEH 0953-4075 10.1088/0953-4075/33/9/301Panajotovic, R., Kitajima, M., Tanaka, H., Jelisavcic, M., Lower, J., Campbell, L., Brunger, M.J., Buckman, S.J., (2003) J. Phys. B, 36, p. 1615. , JPAPEH 0953-4075 10.1088/0953-4075/36/8/314Khakoo, M.A., Keane, K., Campbell, C., Guzman, N., Hazlett, K., (2007) J. Phys. B, 40, p. 3601. , JPAPEH 0953-4075 10.1088/0953-4075/40/18/003Sun, Q., Winstead, C., McKoy, V., Lima, M.A.P., (1992) J. Chem. Phys., 96, p. 3531. , JCPSA6 0021-9606 10.1063/1.461907Rescigno, T.N., Schneider, B.I., (1992) Phys. Rev. A, 45, p. 2894. , PLRAAN 1050-2947 10.1103/PhysRevA.45.2894Van Veen, E.H., (1976) Chem. Phys. Lett., 41, p. 540. , CHPLBC 0009-2614 10.1016/0009-2614(76)85412-7Allan, M., (1994) Chem. Phys. Lett., 225, p. 156. , CHPLBC 0009-2614 10.1016/0009-2614(94)00598-2Asmis, K.R., Allan, M., (1997) J. Chem. Phys., 106, p. 7044. , JCPSA6 0021-9606 10.1063/1.473727Da Costa, R.F., Bettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (2007) J. Phys.: Conf. Ser., 88, p. 012028. , JPCSDZ 1742-6588 10.1088/1742-6596/88/1/012028Da Costa, R.F., Bettega, M.H.F., Lima, M.A.P., (2008) Phys. Rev. A, 77, p. 012717. , PLRAAN 1050-2947 10.1103/PhysRevA.77.012717Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2005) J. Phys. B, 38, p. 4363. , JPAPEH 0953-4075 10.1088/0953-4075/38/24/003Takatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734. , PLRAAN 1050-2947 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.47.1111Chaudhuri, P., Do Varella N, M.T., De Carvalho, C.R.C., Lima, M.A.P., (2004) Phys. Rev. A, 69, p. 042703. , PLRAAN 1050-2947 10.1103/PhysRevA.69.042703Bachelet, 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., (2006) Phys. Rev. A, 74, p. 054701. , PLRAAN 1050-2947 10.1103/PhysRevA.74.054701Bettega, M.H.F., Natalense, A.P.P., Lima, M.A.P., Ferreira, L.G., (1996) Int. J. Quantum Chem., 60, p. 821. , 0020-7608Hunt, W.J., Goddard, W.A., (1969) Chem. Phys. Lett., 3, p. 414. , CHPLBC 0009-2614 10.1016/S0009-2614(99)00340-1Love, D.E., Jordan, K.D., (1995) Chem. Phys. Lett., 235, p. 479. , CHPLBC 0009-2614 10.1016/0009-2614(95)00149-XBauschlicher, C.W., (1980) J. Chem. Phys., 72, p. 880. , JCPSA6 0021-9606 10.1063/1.439243Winstead, C., McKoy, V., Bettega, M.H.F., (2005) Phys. Rev. A, 72, p. 042721. , PLRAAN 1050-2947 10.1103/PhysRevA.72.042721Brongersma, H.H., Boerboom, A.J.H., Kistemaker, J., (1969) Physica, 44, p. 449. , 0031-8914Allan, M.

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

Transient Ions In Electron And Positron Scattering

We report on recent advances in studies of transient ions formed in electron and positron scattering by molecules. We briefly discuss elastic electron collisions against pyrrole and glycine, as well as electron affinities of glycine-water clusters. Positron scattering and annihilation on small molecules is also discussed. © 2009 IOP Publishing Ltd.194Boudäifa, B.E., (2000) Science, 287, p. 1658Pan, X., (2003) Phys. Rev. Lett., 90, p. 208102Sobolewski, A.L., (2002) Phys. Chem. Chem. Phys., 4, p. 1093Perun, S., (2005) J. Am. Chem. Soc., 127, p. 6257Takatsuka, K., McKoy, V., (1984) Phys. Rev., 30, p. 1734Lima, M.A.P., (1990) Phys. Rev., 41, p. 327Germano, J.S.E., Lima, M.A.P., (1993) Phys Rev., 47, p. 3976Bettega, M.H.F., (1993) Phys. Rev., 47, p. 1111Da Costa, R.F., (2004) J. Phys. B: At. Mol. Phys., 37, p. 129O'Malley, T.F., (1966) Phys. Rev., 150, p. 14Dubé, L., Herzenberg, A., (1979) Phys. Rev., 20, p. 194Hazi, A.U., (1981) Phys. Rev., 23, p. 1089Domcke, W., (1991) Phys. Rep., 208, p. 97Varella Do, T.M.N., Lima, M.A.P., (2007) Phys. Rev., 76, p. 052701Varella Do, T.M.N., (2008) Nucl. Instrum. Meth., 266, p. 435D'A, S.S., (2009) Phys. Rev. A, , submittedRichardson, N.A., (2002) J. Am. Chem Soc., 124, p. 10163Richardson, N.A., (2004) J. Am. Chem Soc., 126, p. 4404Kim, S., (2006) J. Chem. Phys., 124, p. 204310Hohenberg, P., Kohn, W., (1964) Phys. Rev., 136 (3 B), p. 864Kohn, W., Sham, L.J., (1965) Phys. Rev., 140 (4), p. 1133Frisch, M.J., (2004) Gaussian03, 1. , (Gaussian, Inc., Wallingford, CT)Zhao, Y., Truhlar, D.G., (2005) J. Chem. Theor. Comput., 1, p. 415Zhao, Y., Truhlar, D.G., (2007) J. Chem. Theor. Comput., 3, p. 289Bettega, M.H.F., Lima, M.A.P., (2007) J. Chem. Phys., 126, p. 194317Rescigno, T.N., (2006) Phys. Rev. Lett., 96, p. 213201Scheer, A.M., (2007) J. Chem. Phys., 126, p. 174301Gallup, G.A., (2009) Phys. Rev., 79, p. 042701Gianturco, F.A., Lucchese, R.R., (2004) J. Phys. Chem., 108, p. 7056Tashiro, M., (2008) J. Chem. Phys., 129, p. 164308Bachrach, S.M., (2008) J. Phys. Chem., 112, p. 3722Sullivan, J.P., (2001) Phys. Rev. Lett., 86, p. 1494Sullivan, J.P., (2001) J. Phys. B: At. Mol. Phys., 34, p. 467Sur, S., Ghosh, A.S., (1985) J. Phys. B: At. Mol. Phys., 18, p. 715Gianturco, F.A., Mukherjee, T., (2001) Phys. Rev., 64, p. 024703Franz, J., Gianturco, F.A., (2006) Eur. Phys. J., 39, p. 407Gilbert, S.J., (2002) Phys. Rev. Lett., 88, p. 04320