Artículo
Zitto, M.E.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P. "Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules" (2000) Chemical Physics. 259(1):1-9
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Abstract:
Calculations of nuclear electric shieldings, equivalent to dipole moment geometric derivatives, and related to atomic polar tensors, are presented for X-CH3 and X-C2H5 molecules with X = NH2, OH and F. The electric shielding tensors satisfy a constraint for the electrostatic equilibrium, i.e., the mixed length-acceleration Thomas-Reiche-Khun sum rule, which gives important indications on the reliability of theoretical predictions of IR intensities and leads to the definition of atomic populations. Numerical evidence was found for the additivity and transferability of atomic populations, within the X-substituted alkane series. (C) 2000 Elsevier Science B.V.
Registro:
| Documento: | Artículo |
| Título: | Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules |
| Autor: | Zitto, M.E.; Caputo, M.C.; Ferraro, M.B.; Lazzeretti, P. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria. Pab. i, (1428) Buenos Aires, Argentina Dipartimento di Chimica, Dell'Università degli Studi di Modena, Via Campi 183, 41100 Modena, Italy |
| Palabras clave: | Atomic populations; Nuclear electric shieldings; Polar tensors; amine; fluorine; hydroxyl group; methyl group; acceleration; article; calculation; dipole; electricity; geometry; quantum mechanics; reliability |
| Año: | 2000 |
| Volumen: | 259 |
| Número: | 1 |
| Página de inicio: | 1 |
| Página de fin: | 9 |
| DOI: | http://dx.doi.org/10.1016/S0301-0104(00)00192-0 |
| Título revista: | Chemical Physics |
| Título revista abreviado: | Chem. Phys. |
| ISSN: | 03010104 |
| CODEN: | CMPHC |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03010104_v259_n1_p1_Zitto |
Referencias:
- Lazzeretti, P., Caputo, M.C., Ferraro, M.B., (1999) Chem. Phys., 246, p. 75
- Bachrach, S.M., Population analysis and electron densities from quantum mechanics (1994), pp. 171-227. , K.B. Lipkowitz, D.B. Boyd (Eds.), Reviews in Computational Chemistry, vol. 5, VCH, New York; Szado, A., Ostlund, N.S., (1989), Modem Quantum Chemistry. Introduction to Advanced Electronic Structure Theory, McGraw Hill, New York; Meyer, I., (1983) Chem. Phys. Lett., 97, p. 270
- Meyer, I., (1984) Chem. Phys. Lett., 110, p. 440
- Reed, A.E., Weinstock, R.B., Weinhold, F., (1985) J. Chem. Phys., 83, p. 1736
- Bader, R.F.W., Anderson, S.G., Duke, A.J., (1979) J. Am. Chem. Soc., 101, p. 1389
- Bader, R.F.W., Nguyen-Dang, T.T., (1981) Adv. Quant. Chem., 14, p. 63
- Bader, R.F.W., (1985) Acc. Chem. Res., 18, p. 9
- Bader, R.F.W., (1990), Atoms in Molecules - A Quantum Theory, Oxford University Press, Oxford; Bader, R.F.W., (1991) Chem. Rev., 91, p. 893
- Proft, F.D., Martin, J.M.L., Geerings, P., (1996) Chem. Phys. Lett., 250, p. 393
- Biarge, J.F., Herranz, J., Morcillo, J., (1961) Ann. R. Soc. Esp. Fis. Quim., 57 A, p. 81
- Morcillo, J., Zamorano, L.J., Heredia, J.M.V., (1966) Spectrochim. Acta, 22, p. 1969
- Sambe, H., (1973) J. Chem. Phys., 58, p. 4779
- Lazzeretti, P., Zanasi, R., (1980) Chem. Phys. Lett., 71, p. 529
- Lazzeretti, P., Rossi, E., Zanasi, R., (1987) Phys. Rev. A, 27, p. 1301. , and references therein
- Lazzeretti, P., Pincelli, U., Rossi, E., Zanasi, R., (1983) J. Chem. Phys., 83, p. 4085
- Lazzeretti, P., (1987) Adv. Chem. Phys., 75, p. 507
- Fowler, P.W., Buckingham, A.D., (1985) Chem. Phys., 98, p. 167
- Merzbacher, E., (1970), Quantum Mechanics, Wiley, New York; Lazzeretti, P., Zanasi, R., Raynes, W.T., (1987) J. Chem. Phys., 87, p. 1681
- Rowe, L.J., (1968) Rev. Mod. Phys., 40, p. 153
- Dodds, J., Mc Weeny, R., Raynes, W.T., Riley, J.P., (1977) Mol. Phys., 33, p. 611. , and references therein
- Hehre, W.J., Random, L., Von Schleyer, P.R., Poplae, J.A., (1986), Ab Initio Molecular Orbital Theory, Wiley, New York; Schmidt, M.W., Baldridge, K.K., Boatz, J.A., Elbert, S.T., Gordon, M.S., Jensen, J.H., Koseki, S., Montgomery, J.A., (1993) J. Comput. Chem., 14, p. 1347
- Ross, B.O., Sadlej, A.J., (1985) Chem. Phys., 94, p. 43
- Wolinski, K., Ross, B.O., Sadlej, A.J., (1985) Theor. Chim. Acta, 68, p. 431
- Faglioni, F., Lazzeretti, P., Malagoli, M., Zanasi, R., (1993) J. Phys. Chem., 97, p. 2535
- Van Duijneveldt, F.B., (1971), 1 A. , IBM Res. Rep. RJ 945
Citas:
---------- APA ----------
Zitto, M.E., Caputo, M.C., Ferraro, M.B. & Lazzeretti, P. (2000) . Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules. Chemical Physics, 259(1), 1-9.http://dx.doi.org/10.1016/S0301-0104(00)00192-0
---------- CHICAGO ----------
Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules" . Chemical Physics 259, no. 1 (2000) : 1-9.http://dx.doi.org/10.1016/S0301-0104(00)00192-0
---------- MLA ----------
Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. "Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules" . Chemical Physics, vol. 259, no. 1, 2000, pp. 1-9.http://dx.doi.org/10.1016/S0301-0104(00)00192-0
---------- VANCOUVER ----------
Zitto, M.E., Caputo, M.C., Ferraro, M.B., Lazzeretti, P. Thomas-Reiche-Khun populations in X-CH3 and X-C2H5 series of molecules. Chem. Phys. 2000;259(1):1-9.http://dx.doi.org/10.1016/S0301-0104(00)00192-0
