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 And Positron Scattering From 1,1- C2 H2 F2

1,1-difluoroethylene (1,1- C2 H2 F2) molecules have been studied for the first time experimentally and theoretically by electron and positron impact. 0.4-1000 eV electron and 0.2-1000 eV positron impact total cross sections (TCSs) were measured using a retarding potential time-of-flight apparatus. In order to probe the resonances observed in the electron TCSs, a crossed-beam method was used to investigate vibrational excitation cross sections over the energy range of 1.3-49 eV and scattering angles 90° and 120° for the two loss energies 0.115 and 0.381 eV corresponding to the dominant C-H (2 and 9) stretching and the combined C-F (3) stretching and C H2 (11) rocking vibrations, respectively. Electron impact elastic integral cross sections are also reported for calculations carried out using the Schwinger multichannel method with pseudopotentials for the energy range from 0.5 to 50 eV in the static-exchange approximation and from 0.5 to 20 eV in the static-exchange plus polarization approximation. Resonance peaks observed centered at about 2.3, 6.5, and 16 eV in the TCSs have been shown to be mainly due to the vibrational and elastic channels, and assigned to the B2, B1, and A1 symmetries, respectively. The π* resonance peak at 1.8 eV in C2 H4 is observed shifted to 2.3 eV in 1,1- C2 H2 F2 and to 2.5 eV in C2 F4; a phenomenon attributed to the decreasing CC bond length from C2 H4 to C2 F4. For positron impact a conspicuous peak is observed below the positronium formation threshold at about 1 eV, and other less pronounced ones centered at about 5 and 20 eV. © 2007 American Institute of Physics.12616(1997) Kyoto Protocol to the United Nations Framework Convention on Climate Change, , http://www.cnn.com/SPECIALS/1997/global.warming/stories/treaty, DecemberMitsui, Y., Ohira, Y., Yonemura, T., Takaichi, T., Sekiya, A., Beppu, T., (2004) J. Electrochem. Soc., 151, p. 297Panajotovic, R., Kitajima, M., Tanaka, H., Jelisavic, M., Lower, J., Campbell, L., Brunger, M.J., Buckman, S.J., (2003) J. Phys. B, 36, p. 1615Szmytkowski, C., Kwitnewski, S., Ptasinska-Denga, E., (2003) Phys. Rev. A, 68, p. 032715Brescansin, L.M., MacHado, L.E., Lee, M.-T., (1998) Phys. Rev. A, 57, p. 3504Winstead, C., McKoy, V., (2002) J. Chem. Phys., 116, p. 1380. , 0021-9606 10.1063/1.1429649Winstead, C., McKoy, V., Bettega, M.H.F., (2005) Phys. Rev. A, 72, p. 042721Coggiola, M.J., Flicker, W.M., Mosher, O.A., Kuppermann, A., (1976) J. Chem. Phys., 65, p. 2655Edgell, W.F., Byrd, W.E., (1949) J. Chem. Phys., 17, p. 740Smith, D.C., Nielsen, J.R., Classen, H.H., (1950) J. Chem. Phys., 16, p. 326Joyner, P., Glockler, G., (1952) J. Chem. Phys., 20, p. 302Roberts, A., Edgell, W.F., (1949) J. Chem. Phys., 17, p. 742. , 0021-9606Roberts, A., Edgell, W.F., (1949) Phys. Rev., 76, p. 178Allan, M., Craig, N.C., McCarty, L.V., (2002) J. Phys. B, 35, p. 523Wahl, R.L., (2002) Principles and Practice of Positron Emission Tomography, , Lippincott, New York/ Williams and Wilkins, BaltimoreSchultz, P.J., Lynn, K.G., (1988) Rev. Mod. Phys., 60, p. 701Mitroy, J., Bromley, M.W.J., Ryzhikh, G.G., (2002) J. Phys. B, 35, p. 81Sueoka, O., Mori, S., Hamada, A., (1994) J. Phys. B, 27, p. 1452Kimura, M., Makochekanwa, C., Sueoka, O., (2004) J. Phys. B, 37, p. 1461Hoffman, K.R., Dababneh, M.S., Hsieh, Y.F., Kauppila, W.E., Pol, V., Smart, J.H., Stein, T.S., (1982) Phys. Rev. A, 25, p. 1393Sueoka, O., Mori, S., (1986) J. Phys. B, 19, p. 4035Sueoka, O., Makochekanwa, C., Kawate, H., (2002) Nucl. Instrum. Methods Phys. Res. B, 192, p. 206Tanaka, H., Ishikawa, T., Masai, T., Sagara, T., Boesten, L., Takekawa, M., Itikawa, Y., Kimura, M., (1998) Phys. Rev. A, 57, p. 1798Srivastava, S.K., Chutjian, A., Trajmar, S., (1975) J. Chem. Phys., 63, p. 2659Takatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , 1050-2947 10.1103/PhysRevA.24.2473Takatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734Bettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev. A, 47, p. 1111Bettega, M.H.F., Natalense, A.P.P., Lima, M.A.P., Ferreira, L.G., (2003) J. Phys. B, 36, p. 1263Lopes, A.R., Bettega, M.H.F., (2003) Phys. Rev. A, 67, p. 032711Varellado, T.M.N., Bettega, M.H.F., Lima, M.A.P., Ferreira, L.G., (1999) J. Chem. Phys., 111, p. 6396Rescigno, T.N., McCurdy, C.W., Schneider, B.I., (1989) Appl. Phys. Lett., 63, p. 248Winstead, C., McKoy, V., (1998) Phys. Rev. A, 57, p. 3589Bauschlicher, C.W., (1980) J. Chem. Phys., 72, p. 880(1998) CRC Handbook of Chemistry and Physics, , 79th ed., edited by D. R.Lide (CRC, Boca Raton, FLSueoka, O., Mori, S., (1989) J. Phys. B, 22, p. 963Panajotovic, R., Jelisavcic, M., Kajita, R., Tanaka, T., Kitajima, M., Cho, H., Tanaka, H., Buckman, S.J., (2004) J. Chem. Phys., 121, p. 4559Winstead, C., Sun, Q., McKoy, V., (1992) J. Chem. Phys., 96, p. 4246Kato, H., Makochekanwa, C., Hoshino, M., Kimura, M., Cho, H., Kume, T., Yamamoto, A., Tanaka, H., (2006) Chem. Phys. Lett., 425, p. 1Carlos Jr. J., L., Karl Jr. R., R., Bauer, S.H., (1974) J. Chem. Soc., Faraday Trans. 2, 2, p. 177Chiu, N.S., Burrow, P.D., Jordan, K.D., (1979) Chem. Phys. Lett., 68, p. 121Kimura, M., Sueoka, O., Makochekanwa, C., Kawate, H., Kawada, M., (2001) J. Chem. Phys., 115, p. 744

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

Elastic Scattering Of Low-energy Electron By Lignin Precursors

We present cross sections for electron collisions with monolignol precursors obtained with the Schwinger Multichannel method. For Cs phenol system, π* resonances are found in the A" irreducible representation. So, mechanisms for dissociative electron attachment could give rise if σ* resonances are found in the monolignols. © Published under licence by IOP Publishing Ltd.388PART 5De Cerqueira Leite, R.C., (2009) Energy, 34, p. 655. , 10.1016/j.energy.2008.11.001 0360-5442Oliveira, C., (2008) Appl. Phys. Lett., 93, p. 041503. , 10.1063/1.2967016 0003-6951Boudaïffa, B., (2000) Sience, 287, p. 1658. , 10.1126/science.287.5458.1658 0036-8075Da Costa, R.F., (2004) J. Phys. B: At. Mol. Phys., 37, p. 129. , 0953-4075 L0

Communication: Transient Anion States Of Phenol...(h2o) N (n = 1, 2) Complexes: Search For Microsolvation Signatures

We report on the shape resonance spectra of phenol-water clusters, as obtained from elastic electron scattering calculations. Our results, along with virtual orbital analysis, indicate that the well-known indirect mechanism for hydrogen elimination in the gas phase is significantly impacted on by microsolvation, due to the competition between vibronic couplings on the solute and solvent molecules. This fact suggests how relevant the solvation effects could be for the electron-driven damage of biomolecules and the biomass delignification [E. M. de Oliveira et al., Phys. Rev. A 86, 020701(R) (2012)]. We also discuss microsolvation signatures in the differential cross sections that could help to identify the solvated complexes and access the composition of gaseous admixtures of these species. © 2014 AIP Publishing LLC.1415NSF; National Stroke FoundationSanche, L., (2005) Eur. Phys. J. D, 35, p. 367. , For a review, see, 10.1140/epjd/e2005-00206-6Wang, C.-R., Nguyen, J., Lu, Q.-B., (2009) J. Am. Chem. Soc., 131, p. 11320. , 10.1021/ja902675gBaccarelli, I., Bald, I., Gianturco, F.A., Illenberger, E., Kopyra, J., (2011) Phys. Rep., 508, p. 1. , 10.1016/j.physre2011.06.004Bettega, M.H.F., Lima, M.A.P., (2007) J. Chem. Phys., 126, p. 194317. , 10.1063/1.2739514De Oliveira, E.M., Lima, M.A.P., Bettega, M.H.F., Sanchez, S.D.A., Da Costa, R.F., Varella, M.T.D.N., (2010) J. Chem. Phys., 132, p. 204301. , 10.1063/1.3428620Baccarelli, I., Grandi, A., Gianturco, F.A., Lucchese, R.R., Sanna, N., (2006) J. Phys. Chem. B, 110, p. 26240. , 10.1021/jp065872nFabrikant, I.I., Caprasecca, S., Gallup, G.A., Gorfinkiel, J.D., (2012) J. Chem. Phys., 136, p. 184301. , 10.1063/1.4706604Freitas, T.C., Lima, M.A.P., Canuto, S., Bettega, M.H.F., (2009) Phys. Rev. A, 80, p. 062710. , 10.1103/PhysRevA.80.062710Freitas, T.C., Coutinho, K., Varella, M.T.D.N., Lima, M.A.P., Canuto, S., Bettega, M.H.F., (2013) J. Chem. Phys., 138, p. 174307. , 10.1063/1.4803119De Oliveira, E.M., Sanchez, S.D.A., Bettega, M.H.F., Natalense, A.P.P., Lima, M.A.P., Do Varella N, M.T., (2012) Phys. Rev. A, 86, pp. 020701-R. , 10.1103/PhysRevA.86.020701Jordan, K.D., Michejda, J.A., Burrow, P.D., (1976) J. Am. Chem. Soc., 98, p. 7189. , 10.1021/ja00439a014Khatymov, R.V., Muftakhov, M.V., Mazunov, V.A., (2003) Rapid Commun. Mass Spectrom., 17, p. 2327. , 10.1002/rcm.1197Dos Santos, J.S., Da Costa, R.F., Varella, M.T.D.N., (2012) J. Chem. Phys., 136, p. 084307. , 10.1063/1.3687345Bettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev. A, 47, p. 1111. , 10.1103/PhysRevA.47.1111Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2004) J. Phys. B, 37, pp. L129. , 10.1088/0953-4075/37/6/L03Takatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , 10.1103/PhysRevA.24.2473Takatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734. , 10.1103/PhysRevA.30.1734Barreto, R.C., Coutinho, K., Georg, H.C., Canuto, S., (2009) Phys. Chem. Chem. Phys., 11, p. 1388. , 10.1039/b816912h(1998) CRC Handbook of Chemistry and Physics, , 79th ed., edited by D. R. Lide (CRC, Boca Raton)http://dx.doi.org/10.1063/1.4892066Nenner, I., Schulz, G.J., (1975) J. Chem. Phys., 62, p. 1747. , 10.1063/1.430700Winstead, C., McKoy, V., (2007) Phys. Rev. Lett., 98, p. 113201. , 10.1103/PhysRevLett.98.113201Winstead, C., McKoy, V., (2007) Phys. Rev. A, 76, p. 012712. , 10.1103/PhysRevA.76.012712Mažín, Z., Gorfinkiel, J.D., (2011) J. Chem. Phys., 135, p. 144308. , 10.1063/1.3650236Modelli, A., Burrow, P.W., (2004) J. Phys. Chem. A, 108, p. 5721. , 10.1021/jp048759aSchmidt, 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. , 10.1002/jcc.540141112Kossoski, F., Bettega, M.H.F., Varella, M.T.D.N., (2014) J. Chem. Phys., 140, p. 024317. , 10.1063/1.4861589Gallup, G., Burrow, P., Fabrikant, I., (2009) Phys. Rev. A, 79, p. 042701. , 10.1103/PhysRevA.79.042701Gallup, G., Burrow, P., Fabrikant, I., (2009) Phys. Rev. A, 80, p. 046702. , 10.1103/PhysRevA.80.046702Scheer, A.M., Mozejko, P., Gallup, G.A., Burrow, P.D., (2007) J. Chem. Phys., 126, p. 174301. , 10.1063/1.2727460Asmis, K.R., Allan, M., Pyrrole Data in the Gallery of Unpublished EEL Spectra, , http://www.chem.unifr.ch/ma/dir_allan/pyrrole_EELS.pdfHaxton, D.J., McCurdy, C.W., Rescigno, T.N., (2007) Phys. Rev. A, 75, p. 012710. , 10.1103/PhysRevA.75.012710Bode, B.M., Gordon, M.S., (1998) J. Mol. Graphics Modell., 16, p. 133. , 10.1016/S1093-3263(99)00002-9Fuke, K., Kaya, K., (1983) Chem. Phys. Lett., 94, p. 97. , 10.1016/0009-2614(83)87218-

Electron Collisions With The Hcooh(h2o)n Complexes (n = 1, 2) In Liquid Phase: The Influence Of Microsolvation On The π Resonance Of Formic Acid

We report momentum transfer cross sections for elastic collisions of low-energy electrons with the HCOOH(H2O)n complexes, with n 1, 2, in liquid phase. The scattering cross sections were computed using the Schwinger multichannel method with pseudopotentials in the static-exchange and static-exchange plus polarization approximations, for energies ranging from 0.5 eV to 6 eV. We considered ten different structures of HCOOHH2O and six structures of HCOOH(H2O)2 which were generated using classical Monte Carlo simulations of formic acid in aqueous solution at normal conditions of temperature and pressure. The aim of this work is to investigate the influence of microsolvation on the π shape resonance of formic acid. Previous theoretical and experimental studies reported a π shape resonance for HCOOH at around 1.9 eV. This resonance can be either more stable or less stable in comparison to the isolated molecule depending on the complex structure and the water role played in the hydrogen bond interaction. This behavior is explained in terms of (i) the polarization of the formic acid molecule due to the water molecules and (ii) the net charge of the solute. The proton donor or acceptor character of the water molecules in the hydrogen bond is important for understanding the stabilization versus destabilization of the π resonances in the complexes. Our results indicate that the surrounding water molecules may affect the lifetime of the π resonance and hence the processes driven by this anion state, such as the dissociative electron attachment. © 2013 AIP Publishing LLC.13817Boudaïffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., (2000) Science, 287, p. 1658. , 10.1126/science.287.5458.1658Hanel, G., Gstir, B., Denifl, S., Scheier, P., Probst, M., Farizon, B., Farizon, M., Märk, T.D., (2003) Phys. Rev. Lett., 90, p. 188104. , See, for example,10.1103/PhysRevLett.90.188104Denifl, S., Ptasinska, S., Cingel, M., Matejcik, S., Scheier, P., Märk, T.D., (2003) Chem. Phys. Lett., 377, p. 74. , 10.1016/S0009-2614(03)01096-0Abdoul-Carime, H., Gohlke, S., Illenberger, E., (2004) Phys. Rev. Lett., 92, p. 168103. , 10.1103/PhysRevLett.92.168103Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 074302. , See, for instance,10.1063/1.2263824Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 244302. , 10.1063/1.2424456Winstead, C., McKoy, V., Sanchez, S.D.A., (2007) J. Chem. Phys., 127, p. 085105. , 10.1063/1.2757617Gorfinkel, J.D., Caron, L.G., Sanche, L., (2006) J. Phys. B: At. Mol. Opt. Phys., 39, p. 975. , 10.1088/0953-4075/39/4/021De Oliveira, E.M., Lima, M.A.P., Bettega, M.H.F., Sanchez, S.D.A., Da Costa, R.F., Varella, M.T.D.N., (2010) J. Chem. Phys., 132, p. 204301. , references therein. 10.1063/1.3428620Martin, F., Burrow, P.D., Cai, Z., Cloutier, P., Hunting, D., Sanche, L., (2004) Phys. Rev. Lett., 93, p. 068101. , 10.1103/PhysRevLett.93.068101Scheer, A.M., Aflatooni, K., Gallup, G.A., Burrow, P.D., (2004) Phys. Rev. Lett., 92, p. 068102. , 10.1103/PhysRevLett.92.068102Sanche, L., (2005) Eur. Phys. J. D, 35, p. 367. , 10.1140/epjd/e2005-00206-6Gianturco, F.A., Luchese, R.R., Langer, J., Martin, I., Stano, M., Karwasz, G., Illenberg, E., (2005) Eur. Phys. J. D, 35, p. 417. , 10.1140/epjd/e2005-00233-3Freitas, T.C., Sanchez, S.A., Varella, M.T.D.N., Bettega, M.H.F., (2011) Phys. Rev. A, 84, p. 062714. , 10.1103/PhysRevA.84.062714Caron, L., Bouchiha, D., Gorfinkiel, J.D., Sanche, L., (2007) Phys. Rev. A, 76, p. 032716. , 10.1103/PhysRevA.76.032716Caprasecca, S., Gorfinkel, J.D., Bouchiha, D., Caron, L., (2009) J. Phys. B, 42, p. 095205. , 10.1088/0953-4075/42/9/095205Baccarelli, I., Grandi, A., Gianturco, F.A., Lucchese, R.R., Sanna, N., (2006) J. Phys. Chem. B, 110, p. 26240. , 10.1021/jp065872nFreitas, T.C., Lima, M.A.P., Canuto, S., Bettega, M.H.F., (2009) Phys. Rev. A, 80, p. 062710. , 10.1103/PhysRevA.80.062710Fabrikant, I.I., Caprasecca, S., Gallup, G.A., Gorfinkel, J.D., (2012) J. Chem. Phys., 136, p. 184301. , 10.1063/1.4706604Gianturco, F.A., Lucchese, R.R., (2004) New J. Phys., 6, p. 66. , 10.1088/1367-2630/6/1/066Gianturco, F.A., Lucchese, R.R., (2006) Eur. Phys. J. D, 39, p. 399. , 10.1140/epjd/e2006-00112-5Rescigno, T.N., Trevisan, C.S., Orel, A.E., (2006) Phys. Rev. Lett., 96, p. 213201. , 10.1103/PhysRevLett.96.213201Trevisan, C.S., Orel, A.E., Rescigno, T.N., (2006) Phys. Rev. A, 74, p. 042716. , 10.1103/PhysRevA.74.042716Vizcaino, V., Jelisavcic, M., Sullivan, J.P., Buckman, S.J., (2006) New J. Phys., 8, p. 85. , 10.1088/1367-2630/8/6/085Allan, M., (2006) J. Phys. B, 39, p. 2939. , 10.1088/0953-4075/39/14/002Bettega, M.H.F., (2006) Phys. Rev. A, 74, p. 054701. , 10.1103/PhysRevA.74.054701Allan, M., (2007) Phys. Rev. Lett., 98, p. 123201. , 10.1103/PhysRevLett.98.123201Rescigno, T.N., Trevisan, C.S., Orel, A.E., (2009) Phys. Rev. A, 80, p. 046701. , 10.1103/PhysRevA.80.046701Gallup, G.A., Burrow, P.D., Fabrikant, I.I., (2009) Phys. Rev. A, 80, p. 046702. , 10.1103/PhysRevA.80.046702Scheer, A.M., Mozejko, P., Gallup, G.A., Burrow, P.D., (2007) J. Chem. Phys., 126, p. 174301. , 10.1063/1.2727460Coutinho, K., Canuto, S., (2000) J. Chem. Phys., 113, p. 9132. , 10.1063/1.1320827Bode, B.M., Gordon, M.S., (1998) J. Mol. Graphics Modell., 16, p. 133. , 10.1016/S1093-3263(99)00002-9Coutinho, K., Canuto, S., DICE, a Monte Carlo program for molecular liquid simulation, version 2.9, University of São Paulo, São Paulo, 2009Berendsen, H.J.C., Grigera, J.R., Straatsma, T.P., (1987) J. Phys. Chem., 91, p. 6269. , 10.1021/j100308a038Moller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618. , 10.1103/PhysRev.46.618Leininger, M.L., Allen, W.D., Schaefer, H.F., Sherrill, C.D., (2000) J. Chem. Phys., 112, p. 9213. , 10.1063/1.481764Dunning, Jr.T.H., (1989) J. Chem. Phys., 90, p. 1007. , 10.1063/1.456153Frisch, M.J., Trucks, G.W., Schlegel, H.B., GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2003Briggs, J.M., Nguyen, T.B., Jorgensen, W.L., (1991) J. Phys. Chem., 95, p. 3315. , 10.1021/j100161a065Breneman, C.M., Wiberg, K.B., (1990) J. Comput. Chem., 11, p. 361. , 10.1002/jcc.540110311Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107. , 10.1063/1.2173258Manzoni, V., Lyra, M.L., Gester, R.M., Coutinho, K., Canuto, S., (2010) Phys. Chem. Chem. Phys., 12, p. 14023. , 10.1039/c0cp00122hDamasceno, M.V.A., Cabral, B.J.C., Coutinho, K., (2012) Theor. Chem. Acc., 131, p. 1214. , 10.1007/s00214-012-1214-yTakatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , 10.1103/PhysRevA.24.2473Takatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734. , 10.1103/PhysRevA.30.1734Lima, M.A.P., Brescansin, L.M., Da Silva, A.J.R., Winstead, C., McKoy, V., (1990) Phys. Rev. A, 41, p. 327. , 10.1103/PhysRevA.41.327Bettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev. A, 47, p. 1111. , 10.1103/PhysRevA.47.1111Bachelet, G.B., Hamann, D.R., Schlüter, M., (1982) Phys. Rev. B, 26, p. 4199. , 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. , 10.1002/(SICI)1097-461X(1996)60:43.0.CO;2-ZDunning, Jr.T.H., (1970) J. Chem. Phys., 53, p. 2823. , 10.1063/1.1674408Bauschlicher, C., (1980) J. Chem. Phys., 72, p. 880. , 10.1063/1.439243Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2004) J. Phys. B, 37, p. 129. , 10.1088/0953-4075/37/6/L03Da Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2005) J. Phys. B, 38, p. 4363. , 10.1088/0953-4075/38/24/003Gray, C.G., Gubbins, K.E., (1984) Theory of Molecular Fluids. Volume 1: Fundamentals, , (Clarendon Press, Oxford)Schmidt, 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. , 10.1002/jcc.540141112Staley, S.W., Strnad, J.T., (1994) J. Phys. Chem., 98, p. 116. , 10.1021/j100052a020Freitas, T.C., Varella, M.T.D.N., Da Costa, R.F., Lima, M.A.P., Bettega, M.H.F., (2009) Phys. Rev. A, 79, p. 022706. , 10.1103/PhysRevA.79.022706Rivelino, R., Cabral, B.J.C., Coutinho, K., Canuto, S., (2005) Chem. Phys. Lett., 407, p. 13. , 10.1016/j.cplett.2005.03.049Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117. , 10.1016/0301-0104(81)85090-2Cancès, E., Mennucci, B., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3032. , 10.1063/1.474659Hehre, W.J., Radom, L., Schleyer V. P, R., Pope, J.A., (1986) Ab Initio Molecular Orbital Theory, , 1st ed. (John Wiley and Sons, New York)Jensen, F., (2007) Introduction to Computational Chemistry, , 2nd ed. (John Wiley and Sons, West Sussex

Electronically excited states of formic acid investigated by theoretical and experimental methods

Absolute cross-section values are reported from high-resolution vacuum ultraviolet (VUV) photoabsorption measurements of formic acid in the photon energy range 4.7–10.8 eV (265–115 nm), together with quantum chemical calculations to provide vertical energies and oscillator strengths. The combination of experimental and theoretical methods has allowed a comprehensive assignment of the electronic transitions. The VUV spectrum reveals various vibronic features not previously reported in the literature, notably associated with (3pa'←10a'), (3p'a'←10a'), (3sa'←2a'') and (3pa' ←2a'') Rydberg transitions. The assignment of vibrational features in the absorption bands reveal that the C=O stretching, v'3(a'), the H′–O–′C deformation, v'5(a'), the C–O stretching, v'6(a'), and the O=C–O′ deformation, v'7(a') modes are mainly active. The measured absolute photoabsorption cross sections have also been used to estimate the photolysis lifetime of HCOOH in the upper stratosphere (30–50 km), showing that solar photolysis is an important sink at altitudes above 30 km but not in the troposphere. Potential energy curves for the lowest-lying electronic excited states, as a function of the C=O coordinate, are obtained employing time dependent density functional theory (TD-DFT). These calculations have shown the relevance of internal conversion from Rydberg to valence character governing the nuclear dynamics, yielding clear evidence of the rather complex multidimensional nature of the potential energy surfaces involved

Erratum: Elastic Scattering Of Low-energy Electrons By Ocs (physical Review A (2205) 72:1 (016301))

In a previous publication [Phys. Rev. A. 70, 062711 (2004)] we presented results for electron collisions with OCS molecules. We found a shape resonance and discussed the existence of an wave virtual state through the analysis of the scattering length. The existence of the shape resonance has been reported by other theoretical and experimental studies, and the existence of an-wave virtual state has been suggested by an experimental study. In this Addendum we show that besides the shape resonance and the wave virtual state, this molecule also presents a Ramsauer-Townsend minimum around 1 eV. © 2005 The American Physical Society.721Bettega, M.H.F., Lima, M.A.P., Ferreira, L.G., (2004) Phys. Rev. A, 70, p. 062711. , PLRAAN 1050-2947 10.1103/PhysRevA.70.062711Takatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , PLRAAN 1050-2947 10.1103/PhysRevA.24.2473Takatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734. , PLRAAN 1050-2947 10.1103/PhysRevA.30.1734Morrison, M.A., (1982) Phys. Rev. A, 25, p. 1445. , PLRAAN 1050-2947 10.1103/PhysRevA.25.144