Electrical Field Effects On Dipole Moment, Structure And Energetic Of (h2o)n (2 ≤ N ≤ 15) Cluster

dc.creatorToledo E.J.L.
dc.creatorCustodio R.
dc.creatorRamalho T.C.
dc.creatorPorto M.E.G.
dc.creatorMagriotis Z.M.
dc.date2009
dc.date2015-06-26T13:36:21Z
dc.date2015-11-26T15:36:09Z
dc.date2015-06-26T13:36:21Z
dc.date2015-11-26T15:36:09Z
dc.date.accessioned2018-03-28T22:44:41Z
dc.date.available2018-03-28T22:44:41Z
dc.identifier
dc.identifierJournal Of Molecular Structure: Theochem. , v. 915, n. 1-3, p. 170 - 177, 2009.
dc.identifier1661280
dc.identifier10.1016/j.theochem.2009.08.035
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-70350125891&partnerID=40&md5=ca1d314d19a11665d21c4a3a984192d2
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/92512
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/92512
dc.identifier2-s2.0-70350125891
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1263380
dc.descriptionThe effect of an external electric field on water clusters of the (H2O)n type, with [1 ≤ n ≤ 15], in the ground state was analyzed at the B3LYP/cc-pVTZ level of theory. The calculations showed that an external electric field changes the number of hydrogen bonds, reduces the cluster sizes and increases the strength of the inter-cluster hydrogen bonds. The particular symmetry of the cluster and the null dipole moment in these specific configurations suggest that their stability can be associated with a perfect alignment of the water molecules, maximizing attractive electrostatic interactions caused by changes in the charge distribution of the clusters. Crown Copyright © 2009.
dc.description915
dc.description1-3
dc.description170
dc.description177
dc.descriptionda Cunha, E.F.F., de Alencastro, R.B., Ramalho, T.C., (2004) J. Theor. Comput. Chem., 1, p. 3
dc.descriptionHadjigeorgiou, I., Dardamani, K., Goulas, C., Zervas, G., (2000) Small Ruminant Res., 37, p. 147
dc.descriptionFan, L., Linker, R., Gepstein, S., Tanimoto, E., Yamamoto, R., Neumann, P.M., (2006) Plant Physiol., 140, p. 603
dc.descriptionJames, T., Wales, D.J., Hernández-Rojas, J., (2005) Chem. Phys. Lett., 415, p. 302
dc.descriptionLee, C.T., Chen, H., Fitzgerald, G., (1995) J. Chem. Phys., 102, p. 1266
dc.descriptionLee, C., Sosa, C., Novoa, J.J., (1995) J. Chem. Phys., 103, p. 4360
dc.descriptionLee, H.M., Suh, S.B., Lee, J.Y., Tarakeshwar, P., Kim, K.S., (2000) J. Chem. Phys., 112, p. 044309
dc.descriptionLee, H.M., Kim, K.S., (2002) J. Chem. Phys., 117, p. 706
dc.descriptionXantheas, S.S., Dunning, T.H., (1993) J. Chem. Phys., 99, p. 8774
dc.descriptionKonig, S., Fales, H.M., (1998) J. Am. Soc. Mass Spectrom., 9, p. 814
dc.descriptionReimann, B., Buchhold, K., Barth, H.D., Brutschy, B., (2002) J. Chem. Phys., 117, p. 8805
dc.descriptionShi, Z., Ford, J.V., Wei, S., Castleman, A.W., (1993) J. Chem. Phys., 99, p. 8009
dc.descriptionCurtiss, L.A., Frurip, D.J., Blander, M., (1979) J. Chem. Phys., 71, p. 2703
dc.descriptionNagashima, U., Shinohara, H., Nishi, N., Tanaka, H., (1986) J. Chem. Phys., 84, p. 209
dc.descriptionSvanberg, M., Pettersson, J.B.C., (1998) J. Phys. Chem. A, 102, p. 1865
dc.descriptionSolov'yov, I.A., Solov'yov, A.V., Greiner, W., (2003) Phys. Rev. Lett., 90, p. 053501
dc.descriptionMó, O., Yáñez, M., Elguero, J., (1992) J. Chem. Phys., 97, p. 6628
dc.descriptionLin, J., Brown, C.W., (1993) Appl. Spectrosc., 10, p. 1720
dc.descriptionHarvey, J.N., Jung, J.O., Gerber, R.B., (1998) J. Chem. Phys., 109, p. 8747
dc.descriptionCruzan, J.D., Braly, L.B., Liu, K., Brown, M.G., Loeser, J.G., Saykally, R.J., (1996) Science, 271, p. 59
dc.descriptionLiu, K., Brown, M.G., Cruzan, J.D., Saykally, R.J., (1996) Science, 271, p. 62
dc.descriptionLiu, K., Brown, M.G., Carter, C., Saykally, R.J., Gregory, J.K., Clary, D.C., (1996) Nature, 381, p. 501
dc.descriptionLiu, K., Cruzan, J.D., Saykally, R.J., (1996) Science, 271, p. 929
dc.descriptionKeutsch, F.N., Brown, M.G., Petersen, P.B., Saykally, R.J., Geleijns, M., van der Avoird, A., (2001) J. Chem. Phys., 114, p. 3994
dc.descriptionKeutsch, F.N., Fellers, R.S., Viant, M.R., Saykally, R.J., (2001) J. Chem. Phys., 114, p. 4005
dc.descriptionFrank, H.S., Wen, W.Y., (1957) Discuss. Faraday Soc., 24, p. 133
dc.descriptionOtsuka, I., Ozeki, S., (2006) J. Phys. Chem. B, 110, p. 1509
dc.descriptionKochmarsky, V., (1996) Mag. Electr. Sep., 7, p. 77
dc.descriptionZhou, K.X., Lu, G.W., Zhou, Q.C., Song, J.H., Jiang, S.T., Xia, H.R., (2000) J. Appl. Phys., 88, p. 1802
dc.descriptionZhao, Y., Zhao, L.A., Wei, X., Han, B.X., Yan, H.K., (1995) J. Therm. Anal., 45, p. 13
dc.descriptionOzeki, S., Miyamoto, J., Ono, S., Wakai, C., Watanabe, T., (1996) J. Phys. Chem., 100, p. 4205
dc.descriptionKatsuki, A., Tokunaga, R., Watanabe, S., Tanimoto, Y., (1996) Chem. Lett., 8, p. 607
dc.descriptionKronenberg, K.J., (1985) IEEE Trans. Magn., 21, p. 2059
dc.descriptionBogatin, J., (1999) Environ. Sci. Technol., 33, p. 1280
dc.descriptionMoon, J.D., Chund, H.S., (2000) J. Electrosc., 48, p. 103
dc.descriptionLin, I.J., Yovat, J., (1990) J. Magn. Magn. Mater., 83, p. 525
dc.descriptionHarari, M., Lin, I., (1989) Wat. Irrig. Rev., 9, p. 4
dc.descriptionBeaugnon, E., Toournier, R., (1991) Nature, 349, p. 470
dc.descriptionHirota, N., Homma, T., Sugawara, H., Kitazawa, K., Iwasaka, M., Ueno, S., Yokoy, H., Kawamura, M., (1995) Jpn. J. Appl. Phys. Part 2, 34, pp. L991
dc.descriptionGonzález, L., Mó, O., Yáñez, M., (1997) J. Phys. Chem. A, 101, p. 9710
dc.descriptionZawidzki, T.W., Papée, H.M., (1962) Nature, 196, p. 568
dc.descriptionSivanesan, S., Gobinathan, R., (1991) Mater. Chem. Phys., 27, p. 385
dc.descriptionSmith, M.H., Griffiths, R.F., Latham, J., (1971) J. Roy. Met. Soc., 97, p. 495
dc.descriptionShichiri, T., Araki, Y., (1986) J. Cryst. Growth, 78, p. 502
dc.descriptionChiesa, M., Melheim, J.A., Pedersen, A., Ingebrigtsen, S., Berg, G., (2005) Eur. J. Mech. B Fluid, 24, p. 717
dc.descriptionAske, N., Kallevik, H., Sjöblom, J., (2002) J. Petrol. Sci. Eng., 36, p. 1
dc.descriptionLess, S., Hannisdal, A., Sjöblom, J., (2008) J. Dispersion Sci. Technol., 29, p. 106
dc.descriptionSilva, F.L.M.C., Tavares, F.W., Cardoso, M.J.E.M., (2008) Colloids Surf. A, 326, p. 10
dc.descriptionIchikawa, T., Itoh, K., Yamamoto, S., Sumita, M., (2004) Colloids Surf. A, 242, p. 21
dc.descriptionIchikawa, T., Nakajima, Y., (2002) Colloids Surf. A, 242, p. 27
dc.descriptionImano, A.M., Beroual, A., (2006) J. Colloid Interface Sci., 298, p. 869
dc.descriptionTakeda, K., Nakajima, A., Hashimoto, K., Watanabe, T., (2002) Surf. Sci., 519, pp. L589
dc.descriptionBlanco, R., Orts, J.M., (2008) Electrochim. Acta, 53, p. 7796
dc.descriptionYoshida, K.I., Masuda, Y., Sakai, Y., Shimomura, T., (2009) J. Electrochim. Soc., 156, pp. D-1
dc.descriptionBenedict, H., Limbach, H.H., Wehlan, M., Fehlhammer, W.P., Golubev, N.S., Janoschek, R., (1998) J. Am. Chem. Soc., 120, p. 2939
dc.descriptionRamos, M., Alkorta, I., Elguero, J., Golubev, N.S., Denisov, G.S., Benedict, H., Limbach, H.H., (1997) J. Phys. Chem. A, 101, p. 9791
dc.descriptionSosnicki, J.G., Langaard, M., Hansen, P.E., (2007) J. Org. Chem., 72, p. 4108
dc.descriptionMacernis, M., Kietis, B.P., Sulskus, J., Lin, S.H., Hayashi, M., Valkunas, L., (2008) Chem. Phys. Lett., 466, p. 223
dc.descriptionMallik, B.S., Chandra, A., (2008) J. Phys. Chem. A, 112, p. 13518
dc.descriptionMata, I., Molins, E., Alkorta, I., Espinosa, E., (2009) J. Chem. Phys., 130, p. 044104
dc.descriptionBatista, E.R., Xantheas, S.S., Jónsson, H., (2000) J. Chem. Phys., 112, p. 3285
dc.descriptionSvishchev, I.M., Kusalik, P.G., (1996) J. Am. Chem. Soc., 118, p. 649
dc.descriptionJung, D.H., Yang, J.H., Jhon, M.S., (1999) Chem. Phys., 244, p. 331
dc.descriptionChoi, Y.C., Pak, C., Kim, K.S., (2006) J. Chem. Phys., 124, p. 094308
dc.descriptionGirardi, M., Figueiredo, W., (2006) J. Chem. Phys., 125, p. 094508
dc.descriptionGonzález, L., Mó, O., Yáñez, M., (1998) J. Chem. Phys., 109, p. 139
dc.descriptionGonzález, L., Mó, O., Yáñez, M., (1998) J. Chem. Phys., 109, p. 2685
dc.descriptionGonzález, L., Mó, O., Yáñez, M., (1997) J. Comput. Chem., 18, p. 1124
dc.descriptionGonzález, L., Mó, O., Yáñez, M., Elguero, J., (1996) J. Mol. Struct. (THEOCHEM), 371, p. 1
dc.descriptionRao, L., Ke, H., Fu, G., Xu, X., Yan, Y., (2009) J. Chem. Theory Comput., 5, p. 86
dc.descriptionBecke, A.D., (1998) Phys. Rev., 38, p. 3089
dc.descriptionPerdew, J.P., (1986) Phys. Rev. B, 33, p. 8822
dc.descriptionTanner, C.M., Choi, J., Chang, J.P., (2007) J. Appl. Phys., 101, p. 034108
dc.descriptionLeung, K., Rempe, S.B., Schultz, P.A., Sproviero, E.M., Batista, V.S., Chandross, M.E., Medforth, C.J., (2006) J. Am. Chem. Soc., 128, p. 3659
dc.descriptionMaheshwary, S., Patel, N., Sathyamurthy, N., Kulkarni, A.D., Gadre, R.S., (2001) J. Phys. Chem. A, 105, p. 46
dc.descriptionRamalho, T.C., Taft, C.A., (2005) J. Chem. Phys., 123, p. 054319
dc.descriptionAltmann, J.A., Govender, M.G., Ford, T.A., (2005) Mol. Phys., 103, p. 949
dc.descriptionRiley, K.E., Holt, B.T.O., Merz Jr., K.M., (2007) J. Chem. Theory Comput., 3, p. 407
dc.descriptionKupka, T., Lim, C., (2007) J. Phys. Chem. A, 111, p. 1927
dc.descriptionRamalho, T.C., da Cunha, E.F.F., (2004) J. Phys. Condens. Matter., 16, p. 6159
dc.descriptionBoys, S.F., Bernardi, F., (1970) Mol. Phys., 19, p. 553
dc.descriptionToledo, E.J.L., Ramalho, T.C., Magriotis, Z.M., (2008) J. Mol. Struct., 888, p. 409
dc.descriptionM.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr, T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al- Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.WBader, R.F.W., (1990) Atoms in Molecules: A Quantum Theory, , Clarendon Press, Oxford
dc.descriptionPopelier, P.L.A., Aicken, F.M., O'Brien, S.E., (2000) Chemical Modelling: Applications and Theory, 1. , Royal Society of Chemistry, London, UK pp. 143 (Chapter 3)
dc.descriptionCioslowski, J., Mixon, S.T., (1991) J. Am. Chem. Soc., 113, p. 4142
dc.descriptionKosov, D.S., Popelier, P.L.A., (2000) J. Phys. Chem. A, 104, p. 7339
dc.descriptionÁngyán, J.G., Loos, M., Mayer, I., (1991) J. Phys. Chem., 98, p. 5244
dc.descriptionP.V.R. Schleyer (Ed.), Encyclopedia of Computational Chemistry, vols. 1, 2, 3, 4, and 5, John Wiley & Sons, New York, 1998Eisenberg, E., Kauzmann, W., (1969) The Structure and Properties of Water. second ed., , Oxford University Press, Oxford
dc.descriptionZhao, Y.L., Meot-Ner, M., Gonzalez, C., (2009) J. Phys. Chem. A, 113, p. 2967
dc.descriptionWales, D.J., (1998) Chem. Phys. Lett., 285, p. 330
dc.descriptionNelson, E.D., Teneyck, L.F., Onuchic, J.N., (1997) Phys. Rev. Lett., 79, p. 3534
dc.descriptionGhauri, S.A., Ansari, M.S., (2006) J. Appl. Phys., 100, p. 066101
dc.descriptionBauer, B.A., Warren, G.L., Patel, S., (2009) J. Chem. Theory Comput., 5, p. 359
dc.descriptionLevine, I.N., (2002) Physical Chemistry. fifth ed., , McGraw-Hill, New York
dc.descriptionNakagawa, J., Hirota, N., Kitazawa, K., Shoda, M., (1999) J. Appl. Phys., 86, p. 2923
dc.descriptionLide, D.R., (2004) Handbook of Chemistry and Physics, , CRC Press, LLC
dc.descriptionLee, H.M., Suh, S.B., Lee, J.Y., Tarakeshwar, P., Kim, K.S., (2000) J. Chem. Phys., 112, p. 9759
dc.descriptionNozad, A.G., Meftah, S., Ghasemi, M.H., Kiyani, R.A., Aghazadeh, M., (2009) Biophys. Chem., 141, p. 49
dc.descriptionSolimannejad, M., Zabardasti, A., (2008) J. Mol. Struct. (THEOCHEM), 861, p. 1
dc.descriptionBader, R.F.W., (2008) J. Phys. Chem. A, 112, p. 13717
dc.descriptionMatta, C.F., Boyd, R.J., (2007) The Quantum Theory of Atoms in Molecules From Solid State to DNA and Drug Design, , Wiley-VCH, Weinheim
dc.descriptionFilarowski, A., Majerz, I., (2008) J. Phys. Chem., 112, p. 3119
dc.descriptionPalusiak, M., Krygowski, T.M., (2007) Chem. Eur. J., 13, p. 7996
dc.descriptionViswat, E., Hermans, L.K.F., Beenakker, J.J.M., (1982) Phys. Fluids, 25, p. 1794
dc.languageen
dc.publisher
dc.relationJournal of Molecular Structure: THEOCHEM
dc.rightsfechado
dc.sourceScopus
dc.titleElectrical Field Effects On Dipole Moment, Structure And Energetic Of (h2o)n (2 ≤ N ≤ 15) Cluster
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución