Artículos de revistas
Ionization Energies, Electron Affinities, And Absorption Spectrum Of Fullerene C60 Calculated With The Semiempirical Ham/3 And Cndo/s Methods
Registro en:
Journal Of Molecular Structure: Theochem. , v. 431, n. 3, p. 219 - 227, 1998.
1661280
2-s2.0-0001066678
Autor
Takahata Y.
Hara T.
Narita S.
Shibuya T.-I.
Institución
Resumen
Ionization 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. 431 3 219 227 Cioslowski, J., (1995) Electronic Structure Calculations on Fullerenes and Their Derivatives, , Oxford University Press, New York Lindholm, E., Asbrink, L., Molecular orbitals and their energies studied by the semiempirical HAM method (1985) Lecture Notes in Chemistry, 38. , Springer, Berlin Asbrink, L., Fridh, C., Lindholm, E., (1977) Chem. Phys. Lett., 52, p. 63 Takahata, Y., (1986) Int. J. Quantum Chem., 30, p. 453 Takahata, Y., (1993) J. Mol. Struct. (Theochem), 283, p. 289 Takahata, Y., (1995) J. Mol. Struct. (Theochem), 335, p. 229 Shibuya, T., Yoshitani, M., (1987) Chem. Phys. Letters, 137, p. 13 Asbrink, L., Fridh, C., Lindholm, E., (1980) QCPE, 12, p. 393. , Quantum Chemistry Program Exchange. Indiana University, Bloomington. IN Asbrink, L., Fridh, C., Lindholm, E., (1977) Chem. Phys. Lett., 52, p. 69 Asbrink, L., Fridh, C., Lindholm, E., (1977) Chem. Phys. Lett., 52, p. 72 Del Bene, J., Jaffe, H.H., (1968) J. Chem. Phys., 48, p. 1807 (1968) J. Chem. Phys., 49, p. 1221 (1969) J. Chem. Phys., 50, p. 1126 Ellis, R.L., Kuehnlenz, G., Jaffe, H.H., (1972) Theoret. Chim. Acta, 26, p. 131 Lichtenberger, D.L., Nebesny, K.W., Ray, C.D., Huffman, D.R., Lamb, L.D., (1991) Chem. Phys. Lett., 176, p. 203 Bach, 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 York Wang, L.S., Conceicao, J., Jin, C., Smalley, R.E., (1991) Chem. Phys. Lett., 182, p. 5 Yang, S.H., Pettiette, C.L., Conceicao, J., Chesnovsky, O., Smalley, R.E., (1987) Chem. Phys. Lett., 139, p. 233 Leach, 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. 451 Gasyna, 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. 283 Arbogast, 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. 11 Haufler, R.E., Wang, L.S., Chibante, L.P.F., Jin, C., Conceicao, J., Cai, Y., Smalley, R.E., (1991) Chem. Phys. Lett., 179, p. 449