DETERMINAÇÃO DA ENERGIA DE ORBITAIS MOLECULARES DO BENZENO PELOS MÉTODOS DE HÜCKEL, HARTREE-FOCK E DFT

Visualizações: 13

Autores

  • Jordana da Silva Gonçalves
  • Gilberto Augusto de Oliveira Brito

DOI:

https://doi.org/10.36704/irc.v25i1.10919

Palavras-chave:

Benzeno, Hückel, Hartree-Fock, DFT

Resumo

não há

Referências

ESSELMAN, Brian J.; ZDANOVSKAIA, Maria A.; OWEN, Andrew N.; STANTON, John F.; WOODS, R. Claude; McMAHON, Robert J. Precise equilibrium structure of benzene. Journal of the American Chemical Society, [S. l.], v. 145, n. 40, p. 21785-21797, 2023. DOI: https://doi.org/10.1021/jacs.3c03109.

GRUBB, S. C. A precise determination of the first ionization potential of benzene. Chemical Physics Letters, v. 108, n. 5, p. 420-424, 1984.

HEO, In; LEE, Jong Chan; ÖZER, Begüm Rukiye; SCHULTZ, Thomas. Mass-correlated high-resolution spectra and the structure of benzene. The Journal of Physical Chemistry Letters, v. 13, p. 8278-8283, 2022. DOI: https://doi.org/10.1021/acs.jpclett.2c02035.

HERNÁNDEZ-ESPINOSA, Y.; MÉNDEZ-SÁNCHEZ, R. A.; SADURNÍ, E. On the electronic structure of benzene and borazine: an algebraic description. Journal of Physics B: Atomic, Molecular and Optical Physics, 2020. In press. DOI: https://doi.org/10.1088/1361-6455/ab7c3e.

JENSEN, Frank. Introduction to computational chemistry. 3. ed. Chichester, UK; Hoboken, NJ: John Wiley & Sons, 2017.

LEVINE, Ira N. Quantum chemistry. 7. ed. Boston: Pearson, 2014.

LIU, Yu; KILBY, Phil; FRANKCOMBE, Terry J.; SCHMIDT, Timothy W. The electronic structure of benzene from a tiling of the correlated 126-dimensional wavefunction. Nature Communications, v. 11, n. 1210, 2020. DOI: https://doi.org/10.1038/s41467-020-15039-9.

MEDINA, J.; AVILÉS, F.; TAPIA, A. The bond force constants of graphene and benzene calculated by density functional theory. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics, [S. l.], [s. n.], [s. d.].

NIESSEN, W; L. S. CEDERBAUM, L. S.; KRAEMER, W. P. The electronic structure of molecules by a manybody approach. I. Ionization potentials and oneelectron prop perties of benzene. The Journal of Chemical Physics 65, 1378 (1976).

STEVENSON, G. R. The Determination of the resonance energy of benzene. A physical chemistry laboratory experiment Journal of Chemical Education, v. 49, n. 11, p. 781-782, 1972.

TEWARI, Devesh. An overview of computational chemistry. Journal of Medicinal Organic Chemistry, v. 07, n. 4, p. 237-238, 2024.

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Publicado

2026-04-22

Como Citar

da Silva Gonçalves, J., & Augusto de Oliveira Brito, G. (2026). DETERMINAÇÃO DA ENERGIA DE ORBITAIS MOLECULARES DO BENZENO PELOS MÉTODOS DE HÜCKEL, HARTREE-FOCK E DFT. Intercursos, 25(1), 71–76. https://doi.org/10.36704/irc.v25i1.10919