Artículos de revistas
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
Registro en:
Journal Of Chemical Physics. , v. 138, n. 17, p. - , 2013.
219606
10.1063/1.4803119
2-s2.0-84877756704
Autor
Freitas T.C.
Coutinho K.
Varella M.T.D.N.
Lima M.A.P.
Canuto S.
Bettega M.H.F.
Institución
Resumen
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. 138 17
Boudaïffa, B., Cloutier, P., Hunting, D., Huels, M.A., Sanche, L., (2000) Science, 287, p. 1658. , 10.1126/science.287.5458.1658 Hanel, 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.90.188104 Denifl, 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 Abdoul-Carime, H., Gohlke, S., Illenberger, E., (2004) Phys. Rev. Lett., 92, p. 168103. , 10.1103/PhysRevLett.92.168103 Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 074302. , See, for instance, 10.1063/1.2263824 Winstead, C., McKoy, V., (2006) J. Chem. Phys., 125, p. 244302. , 10.1063/1.2424456 Winstead, C., McKoy, V., Sanchez, S.D.A., (2007) J. Chem. Phys., 127, p. 085105. , 10.1063/1.2757617 Gorfinkel, 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 De 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 Martin, F., Burrow, P.D., Cai, Z., Cloutier, P., Hunting, D., Sanche, L., (2004) Phys. Rev. Lett., 93, p. 068101. , 10.1103/PhysRevLett.93.068101 Scheer, A.M., Aflatooni, K., Gallup, G.A., Burrow, P.D., (2004) Phys. Rev. Lett., 92, p. 068102. , 10.1103/PhysRevLett.92.068102 Sanche, L., (2005) Eur. Phys. J. D, 35, p. 367. , 10.1140/epjd/e2005-00206-6 Gianturco, 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 Freitas, 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 Caron, L., Bouchiha, D., Gorfinkiel, J.D., Sanche, L., (2007) Phys. Rev. A, 76, p. 032716. , 10.1103/PhysRevA.76.032716 Caprasecca, S., Gorfinkel, J.D., Bouchiha, D., Caron, L., (2009) J. Phys. B, 42, p. 095205. , 10.1088/0953-4075/42/9/095205 Baccarelli, I., Grandi, A., Gianturco, F.A., Lucchese, R.R., Sanna, N., (2006) J. Phys. Chem. B, 110, p. 26240. , 10.1021/jp065872n Freitas, T.C., Lima, M.A.P., Canuto, S., Bettega, M.H.F., (2009) Phys. Rev. A, 80, p. 062710. , 10.1103/PhysRevA.80.062710 Fabrikant, I.I., Caprasecca, S., Gallup, G.A., Gorfinkel, J.D., (2012) J. Chem. Phys., 136, p. 184301. , 10.1063/1.4706604 Gianturco, F.A., Lucchese, R.R., (2004) New J. Phys., 6, p. 66. , 10.1088/1367-2630/6/1/066 Gianturco, F.A., Lucchese, R.R., (2006) Eur. Phys. J. D, 39, p. 399. , 10.1140/epjd/e2006-00112-5 Rescigno, T.N., Trevisan, C.S., Orel, A.E., (2006) Phys. Rev. Lett., 96, p. 213201. , 10.1103/PhysRevLett.96.213201 Trevisan, C.S., Orel, A.E., Rescigno, T.N., (2006) Phys. Rev. A, 74, p. 042716. , 10.1103/PhysRevA.74.042716 Vizcaino, V., Jelisavcic, M., Sullivan, J.P., Buckman, S.J., (2006) New J. Phys., 8, p. 85. , 10.1088/1367-2630/8/6/085 Allan, M., (2006) J. Phys. B, 39, p. 2939. , 10.1088/0953-4075/39/14/002 Bettega, M.H.F., (2006) Phys. Rev. A, 74, p. 054701. , 10.1103/PhysRevA.74.054701 Allan, M., (2007) Phys. Rev. Lett., 98, p. 123201. , 10.1103/PhysRevLett.98.123201 Rescigno, T.N., Trevisan, C.S., Orel, A.E., (2009) Phys. Rev. A, 80, p. 046701. , 10.1103/PhysRevA.80.046701 Gallup, G.A., Burrow, P.D., Fabrikant, I.I., (2009) Phys. Rev. A, 80, p. 046702. , 10.1103/PhysRevA.80.046702 Scheer, A.M., Mozejko, P., Gallup, G.A., Burrow, P.D., (2007) J. Chem. Phys., 126, p. 174301. , 10.1063/1.2727460 Coutinho, K., Canuto, S., (2000) J. Chem. Phys., 113, p. 9132. , 10.1063/1.1320827 Bode, B.M., Gordon, M.S., (1998) J. Mol. Graphics Modell., 16, p. 133. , 10.1016/S1093-3263(99)00002-9 Coutinho, 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 Moller, C., Plesset, M.S., (1934) Phys. Rev., 46, p. 618. , 10.1103/PhysRev.46.618 Leininger, M.L., Allen, W.D., Schaefer, H.F., Sherrill, C.D., (2000) J. Chem. Phys., 112, p. 9213. , 10.1063/1.481764 Dunning, Jr.T.H., (1989) J. Chem. Phys., 90, p. 1007. , 10.1063/1.456153 Frisch, 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 Breneman, C.M., Wiberg, K.B., (1990) J. Comput. Chem., 11, p. 361. , 10.1002/jcc.540110311 Scalmani, G., Frisch, M.J., Mennucci, B., Tomasi, J., Cammi, R., Barone, V., (2006) J. Chem. Phys., 124, p. 094107. , 10.1063/1.2173258 Manzoni, V., Lyra, M.L., Gester, R.M., Coutinho, K., Canuto, S., (2010) Phys. Chem. Chem. Phys., 12, p. 14023. , 10.1039/c0cp00122h Damasceno, M.V.A., Cabral, B.J.C., Coutinho, K., (2012) Theor. Chem. Acc., 131, p. 1214. , 10.1007/s00214-012-1214-y Takatsuka, K., McKoy, V., (1981) Phys. Rev. A, 24, p. 2473. , 10.1103/PhysRevA.24.2473 Takatsuka, K., McKoy, V., (1984) Phys. Rev. A, 30, p. 1734. , 10.1103/PhysRevA.30.1734 Lima, 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 Bettega, M.H.F., Ferreira, L.G., Lima, M.A.P., (1993) Phys. Rev. A, 47, p. 1111. , 10.1103/PhysRevA.47.1111 Bachelet, G.B., Hamann, D.R., Schlüter, M., (1982) Phys. Rev. B, 26, p. 4199. , 10.1103/PhysRevB.26.4199 Bettega, 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 Dunning, Jr.T.H., (1970) J. Chem. Phys., 53, p. 2823. , 10.1063/1.1674408 Bauschlicher, C., (1980) J. Chem. Phys., 72, p. 880. , 10.1063/1.439243 Da 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 Da 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 Gray, 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.540141112 Staley, S.W., Strnad, J.T., (1994) J. Phys. Chem., 98, p. 116. , 10.1021/j100052a020 Freitas, 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 Rivelino, R., Cabral, B.J.C., Coutinho, K., Canuto, S., (2005) Chem. Phys. Lett., 407, p. 13. , 10.1016/j.cplett.2005.03.049 Miertuš, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117. , 10.1016/0301-0104(81)85090-2 Cancès, E., Mennucci, B., Tomasi, J., (1997) J. Chem. Phys., 107, p. 3032. , 10.1063/1.474659 Hehre, 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)