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dc.contributor.CRUESPUNIVERSIDADE DE ESTADUAL DE CAMPINASpt_BR
dc.typeArtigo de periódicopt_BR
dc.titleIonization Energies, Electron Affinities, And Absorption Spectrum Of Fullerene C60 Calculated With The Semiempirical Ham/3 And Cndo/s Methodspt_BR
dc.contributor.authorTakahata Y.pt_BR
dc.contributor.authorHara T.pt_BR
dc.contributor.authorNarita S.pt_BR
dc.contributor.authorShibuya T.-I.pt_BR
unicamp.authorTakahata, Y., Department of Chemistry, Fac. of Text. Science and Technology, Shinshu University, Ueda, Nagano-ken, 386-8567, Japan, Instituto de Quimica, Universidade Estadual de Campinas, 13081-970 Campinas, Sao Paulo, Brazilpt_BR
unicamp.author.externalHara, T., Department of Chemistry, Fac. of Text. Science and Technology, Shinshu University, Ueda, Nagano-ken, 386-8567, Japanpt
unicamp.author.externalNarita, S., Department of Chemistry, Fac. of Text. Science and Technology, Shinshu University, Ueda, Nagano-ken, 386-8567, Japanpt
unicamp.author.externalShibuya, T.-I., Department of Chemistry, Fac. of Text. Science and Technology, Shinshu University, Ueda, Nagano-ken, 386-8567, Japanpt
dc.description.abstractIonization energies (PES), excilation energies (UV) and electron affinities (EA) of fullerene C60 have been calculated with the semiempirical HAM/3 method. The first few ionization energies calculated with HAM/3 show errors as great as 1.4 eV. The HAM/3-CI method has reproduced the observed UV spectrum fairly well. The HAM/3-Δε method has given fairly good energies for the forbidden lowest singlet and triplet transitions but rather poor results for the allowed transitions. The correlation between calculated PES, UV and EA values is discussed. A method to estimate accurate electron affinity is proposed. The CNDO/S method, on the other hand, has given good values for some of the ionization energies and electron affinities. © 1998 Elsevier Science B.V.en
dc.relation.ispartofJournal of Molecular Structure: THEOCHEMpt_BR
dc.date.issued1998pt_BR
dc.identifier.citationJournal Of Molecular Structure: Theochem. , v. 431, n. 3, p. 219 - 227, 1998.pt_BR
dc.language.isoenpt_BR
dc.description.volume431pt_BR
dc.description.issuenumber3pt_BR
dc.description.firstpage219pt_BR
dc.description.lastpage227pt_BR
dc.rightsfechadopt_BR
dc.sourceScopuspt_BR
dc.identifier.issn1661280pt_BR
dc.identifier.urlhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0001066678&partnerID=40&md5=2901b736fffc82215fce2fe7ca1c364dpt_BR
dc.date.available2015-06-30T15:05:07Z
dc.date.available2015-11-26T15:13:16Z-
dc.date.accessioned2015-06-30T15:05:07Z
dc.date.accessioned2015-11-26T15:13:16Z-
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dc.description.provenanceMade available in DSpace on 2015-11-26T15:13:16Z (GMT). No. of bitstreams: 2 2-s2.0-0001066678.pdf: 731124 bytes, checksum: 8de653b7bd8da35b21d948e01e6fadb9 (MD5) 2-s2.0-0001066678.pdf.txt: 27968 bytes, checksum: 1189ee63f3fe9c14fa72c6fbd20761cc (MD5) Previous issue date: 1998en
dc.identifier.urihttp://www.repositorio.unicamp.br/handle/REPOSIP/100529
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/100529-
dc.identifier.idScopus2-s2.0-0001066678pt_BR
dc.description.referenceCioslowski, J., (1995) Electronic Structure Calculations on Fullerenes and Their Derivatives, , Oxford University Press, New Yorkpt_BR
dc.description.referenceLindholm, E., Asbrink, L., Molecular orbitals and their energies studied by the semiempirical HAM method (1985) Lecture Notes in Chemistry, 38. , Springer, Berlinpt_BR
dc.description.referenceAsbrink, L., Fridh, C., Lindholm, E., (1977) Chem. Phys. Lett., 52, p. 63pt_BR
dc.description.referenceTakahata, Y., (1986) Int. J. Quantum Chem., 30, p. 453pt_BR
dc.description.referenceTakahata, Y., (1993) J. Mol. Struct. (Theochem), 283, p. 289pt_BR
dc.description.referenceTakahata, Y., (1995) J. Mol. Struct. (Theochem), 335, p. 229pt_BR
dc.description.referenceShibuya, T., Yoshitani, M., (1987) Chem. Phys. Letters, 137, p. 13pt_BR
dc.description.referenceAsbrink, L., Fridh, C., Lindholm, E., (1980) QCPE, 12, p. 393. , Quantum Chemistry Program Exchange. Indiana University, Bloomington. INpt_BR
dc.description.referenceAsbrink, L., Fridh, C., Lindholm, E., (1977) Chem. Phys. Lett., 52, p. 69pt_BR
dc.description.referenceAsbrink, L., Fridh, C., Lindholm, E., (1977) Chem. Phys. Lett., 52, p. 72pt_BR
dc.description.referenceDel Bene, J., Jaffe, H.H., (1968) J. Chem. Phys., 48, p. 1807pt_BR
dc.description.reference(1968) J. Chem. Phys., 49, p. 1221pt_BR
dc.description.reference(1969) J. Chem. Phys., 50, p. 1126pt_BR
dc.description.referenceEllis, R.L., Kuehnlenz, G., Jaffe, H.H., (1972) Theoret. Chim. Acta, 26, p. 131pt_BR
dc.description.referenceLichtenberger, D.L., Nebesny, K.W., Ray, C.D., Huffman, D.R., Lamb, L.D., (1991) Chem. Phys. Lett., 176, p. 203pt_BR
dc.description.referenceBach, S.B.H., Bruce, J.E., Ramanathan, R., Watson, C.H., Zimmerman, J.A., Eyler, J.R., (1993) On Clusters and Clustering, in Atoms and Fractals, p. 59. , (P.J. Reynolds, ed.), Elsevier Science Publishers, New Yorkpt_BR
dc.description.referenceWang, L.S., Conceicao, J., Jin, C., Smalley, R.E., (1991) Chem. Phys. Lett., 182, p. 5pt_BR
dc.description.referenceYang, S.H., Pettiette, C.L., Conceicao, J., Chesnovsky, O., Smalley, R.E., (1987) Chem. Phys. Lett., 139, p. 233pt_BR
dc.description.referenceLeach, S., Vervloet, M., Despres, A., Breheret, E., Hare, J.P., Dennis, T.J., Kroto, H.W., Walton, D.R.M., (1992) Chem. Phys., 160, p. 451pt_BR
dc.description.referenceGasyna, Z., Schatz, P.N., Hare, J.P., Dennis, T.J., Kroto, H.W., Taylor, R., Walton, D.R.M., (1991) Chem. Phes. Lett., 183, p. 283pt_BR
dc.description.referenceArbogast, J.W., Darmanyan, A.P., Foote, C.S., Rubin, Y., Diederich, F.N., Alvares, M.M., Anz, S.J., Whetten, R.L., (1991) J. Phys. Chem., 95, p. 11pt_BR
dc.description.referenceHaufler, R.E., Wang, L.S., Chibante, L.P.F., Jin, C., Conceicao, J., Cai, Y., Smalley, R.E., (1991) Chem. Phys. Lett., 179, p. 449pt_BR
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