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

dc.creatorFreitas T.C.
dc.creatorCoutinho K.
dc.creatorVarella M.T.D.N.
dc.creatorLima M.A.P.
dc.creatorCanuto S.
dc.creatorBettega M.H.F.
dc.date2013
dc.date2015-06-25T19:18:40Z
dc.date2015-11-26T15:16:18Z
dc.date2015-06-25T19:18:40Z
dc.date2015-11-26T15:16:18Z
dc.date.accessioned2018-03-28T22:26:09Z
dc.date.available2018-03-28T22:26:09Z
dc.identifier
dc.identifierJournal Of Chemical Physics. , v. 138, n. 17, p. - , 2013.
dc.identifier219606
dc.identifier10.1063/1.4803119
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84877756704&partnerID=40&md5=765a41ed3b5bd9d4d884d2ab4d07c2f8
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/89795
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/89795
dc.identifier2-s2.0-84877756704
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1259226
dc.descriptionWe 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.
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dc.description
dc.description
dc.descriptionBoudaïffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., (2000) Science, 287, p. 1658. , 10.1126/science.287.5458.1658
dc.descriptionHanel, 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,
dc.description10.1103/PhysRevLett.90.188104
dc.descriptionDenifl, S., Ptasinska, S., Cingel, M., Matejcik, S., Scheier, P., Märk, T.D., (2003) Chem. Phys. Lett., 377, p. 74. , 10.1016/S0009-2614(03)01096-0
dc.descriptionAbdoul-Carime, H., Gohlke, S., Illenberger, E., (2004) Phys. Rev. Lett., 92, p. 168103. , 10.1103/PhysRevLett.92.168103
dc.descriptionWinstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 074302. , See, for instance,
dc.description10.1063/1.2263824
dc.descriptionWinstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 244302. , 10.1063/1.2424456
dc.descriptionWinstead, C., McKoy, V., Sanchez, S.D.A., (2007) J. Chem. Phys., 127, p. 085105. , 10.1063/1.2757617
dc.descriptionGorfinkel, J.D., Caron, L.G., Sanche, L., (2006) J. Phys. B: At. Mol. Opt. Phys., 39, p. 975. , 10.1088/0953-4075/39/4/021
dc.descriptionDe 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. 10.1063/1.3428620
dc.descriptionMartin, F., Burrow, P.D., Cai, Z., Cloutier, P., Hunting, D., Sanche, L., (2004) Phys. Rev. Lett., 93, p. 068101. , 10.1103/PhysRevLett.93.068101
dc.descriptionScheer, A.M., Aflatooni, K., Gallup, G.A., Burrow, P.D., (2004) Phys. Rev. Lett., 92, p. 068102. , 10.1103/PhysRevLett.92.068102
dc.descriptionSanche, L., (2005) Eur. Phys. J. D, 35, p. 367. , 10.1140/epjd/e2005-00206-6
dc.descriptionGianturco, 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/e2005-00233-3
dc.descriptionFreitas, T.C., Sanchez, S.A., Varella, M.T.D.N., Bettega, M.H.F., (2011) Phys. Rev. A, 84, p. 062714. , 10.1103/PhysRevA.84.062714
dc.descriptionCaron, L., Bouchiha, D., Gorfinkiel, J.D., Sanche, L., (2007) Phys. Rev. A, 76, p. 032716. , 10.1103/PhysRevA.76.032716
dc.descriptionCaprasecca, S., Gorfinkel, J.D., Bouchiha, D., Caron, L., (2009) J. Phys. B, 42, p. 095205. , 10.1088/0953-4075/42/9/095205
dc.descriptionBaccarelli, I., Grandi, A., Gianturco, F.A., Lucchese, R.R., Sanna, N., (2006) J. Phys. Chem. B, 110, p. 26240. , 10.1021/jp065872n
dc.descriptionFreitas, T.C., Lima, M.A.P., Canuto, S., Bettega, M.H.F., (2009) Phys. Rev. A, 80, p. 062710. , 10.1103/PhysRevA.80.062710
dc.descriptionFabrikant, I.I., Caprasecca, S., Gallup, G.A., Gorfinkel, J.D., (2012) J. Chem. Phys., 136, p. 184301. , 10.1063/1.4706604
dc.descriptionGianturco, F.A., Lucchese, R.R., (2004) New J. Phys., 6, p. 66. , 10.1088/1367-2630/6/1/066
dc.descriptionGianturco, F.A., Lucchese, R.R., (2006) Eur. Phys. J. D, 39, p. 399. , 10.1140/epjd/e2006-00112-5
dc.descriptionRescigno, T.N., Trevisan, C.S., Orel, A.E., (2006) Phys. Rev. Lett., 96, p. 213201. , 10.1103/PhysRevLett.96.213201
dc.descriptionTrevisan, C.S., Orel, A.E., Rescigno, T.N., (2006) Phys. Rev. A, 74, p. 042716. , 10.1103/PhysRevA.74.042716
dc.descriptionVizcaino, V., Jelisavcic, M., Sullivan, J.P., Buckman, S.J., (2006) New J. Phys., 8, p. 85. , 10.1088/1367-2630/8/6/085
dc.descriptionAllan, M., (2006) J. Phys. B, 39, p. 2939. , 10.1088/0953-4075/39/14/002
dc.descriptionBettega, M.H.F., (2006) Phys. Rev. A, 74, p. 054701. , 10.1103/PhysRevA.74.054701
dc.descriptionAllan, M., (2007) Phys. Rev. Lett., 98, p. 123201. , 10.1103/PhysRevLett.98.123201
dc.descriptionRescigno, T.N., Trevisan, C.S., Orel, A.E., (2009) Phys. Rev. A, 80, p. 046701. , 10.1103/PhysRevA.80.046701
dc.descriptionGallup, G.A., Burrow, P.D., Fabrikant, I.I., (2009) Phys. Rev. A, 80, p. 046702. , 10.1103/PhysRevA.80.046702
dc.descriptionScheer, A.M., Mozejko, P., Gallup, G.A., Burrow, P.D., (2007) J. Chem. Phys., 126, p. 174301. , 10.1063/1.2727460
dc.descriptionCoutinho, K., Canuto, S., (2000) J. Chem. Phys., 113, p. 9132. , 10.1063/1.1320827
dc.descriptionBode, B.M., Gordon, M.S., (1998) J. Mol. Graphics Modell., 16, p. 133. , 10.1016/S1093-3263(99)00002-9
dc.descriptionCoutinho, 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/j100308a038
dc.descriptionMoller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618. , 10.1103/PhysRev.46.618
dc.descriptionLeininger, M.L., Allen, W.D., Schaefer, H.F., Sherrill, C.D., (2000) J. Chem. Phys., 112, p. 9213. , 10.1063/1.481764
dc.descriptionDunning, Jr.T.H., (1989) J. Chem. Phys., 90, p. 1007. , 10.1063/1.456153
dc.descriptionFrisch, 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/j100161a065
dc.descriptionBreneman, C.M., Wiberg, K.B., (1990) J. Comput. Chem., 11, p. 361. , 10.1002/jcc.540110311
dc.descriptionScalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107. , 10.1063/1.2173258
dc.descriptionManzoni, V., Lyra, M.L., Gester, R.M., Coutinho, K., Canuto, S., (2010) Phys. Chem. Chem. Phys., 12, p. 14023. , 10.1039/c0cp00122h
dc.descriptionDamasceno, M.V.A., Cabral, B.J.C., Coutinho, K., (2012) Theor. Chem. Acc., 131, p. 1214. , 10.1007/s00214-012-1214-y
dc.descriptionTakatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , 10.1103/PhysRevA.24.2473
dc.descriptionTakatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734. , 10.1103/PhysRevA.30.1734
dc.descriptionLima, 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.41.327
dc.descriptionBettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev. A, 47, p. 1111. , 10.1103/PhysRevA.47.1111
dc.descriptionBachelet, G.B., Hamann, D.R., Schlüter, M., (1982) Phys. Rev. B, 26, p. 4199. , 10.1103/PhysRevB.26.4199
dc.descriptionBettega, 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)60:4<821::AID-QUA4>3.0.CO;2-Z
dc.descriptionDunning, Jr.T.H., (1970) J. Chem. Phys., 53, p. 2823. , 10.1063/1.1674408
dc.descriptionBauschlicher, C., (1980) J. Chem. Phys., 72, p. 880. , 10.1063/1.439243
dc.descriptionDa Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2004) J. Phys. B, 37, p. 129. , 10.1088/0953-4075/37/6/L03
dc.descriptionDa Costa, R.F., Da Paixão, F.J., Lima, M.A.P., (2005) J. Phys. B, 38, p. 4363. , 10.1088/0953-4075/38/24/003
dc.descriptionGray, C.G., Gubbins, K.E., (1984) Theory of Molecular Fluids. Volume 1: Fundamentals, , (Clarendon Press, Oxford)
dc.descriptionSchmidt, 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.540141112
dc.descriptionStaley, S.W., Strnad, J.T., (1994) J. Phys. Chem., 98, p. 116. , 10.1021/j100052a020
dc.descriptionFreitas, 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.79.022706
dc.descriptionRivelino, R., Cabral, B.J.C., Coutinho, K., Canuto, S., (2005) Chem. Phys. Lett., 407, p. 13. , 10.1016/j.cplett.2005.03.049
dc.descriptionMiertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117. , 10.1016/0301-0104(81)85090-2
dc.descriptionCancès, E., Mennucci, B., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3032. , 10.1063/1.474659
dc.descriptionHehre, 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)
dc.descriptionJensen, F., (2007) Introduction to Computational Chemistry, , 2nd ed. (John Wiley and Sons, West Sussex)
dc.languageen
dc.publisher
dc.relationJournal of Chemical Physics
dc.rightsaberto
dc.sourceScopus
dc.titleElectron Collisions With The Hcooh(h2o)n Complexes (n = 1, 2) In Liquid Phase: The Influence Of Microsolvation On The π Resonance Of Formic Acid
dc.typeArtículos de revistas


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