Negligência Intermediária da Sobreposição Diferencial
Multi tool use
Negligência Intermediária da Sobreposição Diferencial (INDO) é um método químico quântico semi-empírico[1][2] que é um desenvolvimento da negligência completa da sobreposição diferencial (CNDO/2)[3][4] introduzido por John Pople. Como a CNDO/2, ele usa sobreposição diferencial zero para as integrais de dois elétrons, mas não para integrais que estão sobre orbitais centradas no mesmo átomo.[5][6] O método agora é raramente usado em sua forma original com algumas exceções,[7] mas é a base para vários outros métodos, como MINDO, ZINDO e SINDO.
Ver também |
- Introdução à mecânica quântica
Referências
↑ E. Hückel, Zeitschrift für Physik, 70, 204, (1931); 72, 310, (1931); 76, 628 (1932); 83, 632, (1933)
↑ Hückel Theory for Organic Chemists, Charles A. Coulson, B. O'Leary and R. B. Mallion, Academic Press, 1978.
↑ J. Pople and D. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, 1970.
↑ J. A. Pople, D. P. Santry and G. A. Segal, Journal of Chemical Physics, 43, S129, (1965)
↑ J. Pople, D. L. Beveridge and P. A. Dobosh, Journal of Chemical Physics, 47, 2026, (1967)
↑ Pople, J. A.; D. Beveridge (1970). Approximate Molecular Orbital Theory. [S.l.]: McGraw-Hill
↑ Mudar A. Abdulsattar and Khalil H. Al-Bayati, ‘Corrections and parameterization of semiempirical large unit cell method for covalent semiconductors’, Phys. Rev. B 75, 245201 (2007).
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