Artículo
Finkelstein, G.; de Giambiagi, M.S.; Giambiagi, M. "About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment" (1973) Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences. 28(2):280-283
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Abstract:
The original CNDO/2 method is adapted to the open shell case in order to calculate the first singlettriplet electronic transition. The molecular wave functions are optimized, minimizing the fundamental and excited state energies. Some linear hydrocarbons and monocyclic azines are calculated. The results are improved compared with those obtained by means of the virtual orbital approximation. The modifications in the energy levels are discussed. © 1973, Walter de Gruyter. All rights reserved.
Registro:
| Documento: | Artículo |
| Título: | About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment |
| Autor: | Finkelstein, G.; de Giambiagi, M.S.; Giambiagi, M. |
| Filiación: | Comision Nacional de Energia Atomica, Buenos Aires, Argentina Dpto. Fisica, Fac. C. Exactas y Naturales, C. Universitaria, Buenos Aires, Argentina Dpto. Fisica, Fac. C. Exactas, C. C. No 67, La Plata, Argentina |
| Año: | 1973 |
| Volumen: | 28 |
| Número: | 2 |
| Página de inicio: | 280 |
| Página de fin: | 283 |
| DOI: | http://dx.doi.org/10.1515/zna-1973-0221 |
| Título revista: | Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences |
| Título revista abreviado: | Z. Naturforsch. Sect. A J. Phys. Sci. |
| ISSN: | 09320784 |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09320784_v28_n2_p280_Finkelstein |
Referencias:
- Pople, J.A., Santry, D.P., Segal, G.A., (1965) J. Chem. Phys., 43, p. S129. , J. A. Pople and G. A. Segal, J. Chem. Phys. 43, S136 [1965]; J. A. Pople and G. A. Segal, J. Chem. Phys. 44, 3289 [1966]; J. A. Pople and D. L. Beveridge, Approximate Molecular Orbital Theory, McGraw-Hill, New York 1970, Chap. 2 and 3
- Del Bene, J., Jaffe’, H.H., (1968) J. Chem. Phys., 48, p. 1807
- Arriau, J., Deschamps, J., Parmentier, P., (1971) Tetrahedron, 27, p. 5795
- Giessner-Prettre, C., Pullman, A., (1969) Theor. Chim. Acta, 13, p. 265
- Kroto, H.W., Santry, D.P., (1967) J. Chem. Phys., 47, p. 792. , 47, 2736 [1967]
- Parr, R.G., Mulliken, R.S., (1950) J. Chem. Phys., 18, p. 1338
- Roothaan, C.C.J., (1951) Rev. Mod. Phys., 23, p. 69
- Julg, A., (1962) Symposium Tetrahedron, , Status of Quantum Chemistry
- Berry, R.S., (1963) J. Chem. Phys., 38, p. 1934
- Hoyland, J.R., (1970) Molecular Orbital Studies in Chemical Pharmacology, p. 31. , ed. by L. B. Kier, Springer-Verlag, Berlin
- Carbó, R., de Giambiagi, M.S., Giambiagi, M., (1969) Theor. Chim. Acta, 14, p. 147
- Pullman, A., (1968) Int. Journ. Quant. Chem. IIs, 187
- Evans, D.F., (1957) J. Chem. Soc., p. 3385
- Innes, K.K., Livak, D.T., (1971) J. Mol. Spectroscopy, 39, p. 115
- Kearns, D.R., Ashraf El-Bayoumi, M., (1963) J. Chem. Phys., 38, p. 1508
- Evans, D.F., (1960) J. Chem. Soc., p. 1735
- Salem, L., (1966) Molecular Orbital Theory of Conjugated Systems, p. 452. , W. A. Benjamin Inc., New York
- Goodman, L., (1961) J. Mol. Spectroscopy, 6, p. 109
- Goodman, L., Kasha, M., (1958) J. Mol. Spectroscopy, 2, p. 58
- de Giambiagi, M.S., Giambiagi, M., (1967) J. Chim. Phys., 64, p. 880. , and references quoted here
- Roothaan, C.C.J., (1951) J. Chem. Phys., 19, p. 1445
- Cheung, C.S., Cooper, A., Manatt, S.L., (1971) Tetrahedron, 27, p. 689
- Bloor, J.E., Breen, D.L., (1967) J. Amer. Chem. Soc., 89, p. 6835
- Mason, S.F., (1959) J. Chem. Soc., p. 1269
Citas:
---------- APA ----------
Finkelstein, G., de Giambiagi, M.S. & Giambiagi, M. (1973) . About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment. Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, 28(2), 280-283.http://dx.doi.org/10.1515/zna-1973-0221
---------- CHICAGO ----------
Finkelstein, G., de Giambiagi, M.S., Giambiagi, M. "About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment" . Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences 28, no. 2 (1973) : 280-283.http://dx.doi.org/10.1515/zna-1973-0221
---------- MLA ----------
Finkelstein, G., de Giambiagi, M.S., Giambiagi, M. "About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment" . Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences, vol. 28, no. 2, 1973, pp. 280-283.http://dx.doi.org/10.1515/zna-1973-0221
---------- VANCOUVER ----------
Finkelstein, G., de Giambiagi, M.S., Giambiagi, M. About the Calculation of Electronic Transitions in the Original CNDO/2 Treatment. Z. Naturforsch. Sect. A J. Phys. Sci. 1973;28(2):280-283.http://dx.doi.org/10.1515/zna-1973-0221
