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Cesco, J.C.; Denner, C.C.; Rosso, A.E.; Perez, J.E.; Ortiz, F.S.; Contreras, R.H.; Giribet, C.G.; De Azúa, M.C.R. "Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals" (1995) Journal of Computational Chemistry. 16(12):1507-1512
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Abstract:

Three‐ and four‐center Slater orbital bielectronic integrals are evaluated by means of a complete function set. The method provides a series to approximate the bielectronic integrals. Their corresponding partial sums are analyzed in detail for 1s orbitals. The comparison with the Fourier transform–based method brings forth encouraging perspectives for the present approach. © 1995 John Wiley & Sons, Inc. Copyright © 1995 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals
Autor:Cesco, J.C.; Denner, C.C.; Rosso, A.E.; Perez, J.E.; Ortiz, F.S.; Contreras, R.H.; Giribet, C.G.; De Azúa, M.C.R.
Filiación:Centro Regional de Estudios Avanzados, San Luis, 5700, Argentina
Instituto de Matematica Aplicada, Unsl—Conicet, San Luis, Argentina
Dpto. de Matematica—Fac. Cs. Extas. Fco‐Qcas. y Nat., Universidad Nacional de Rio Cuarto, Estafeta Postal Nro. 9. (5800), Rio Cuarto, Argentina
Dpto. de Quimica y Fisica, Universidad Nacional de Rio Cuarto, Estafeta Postal Nro. 9. (5800), Rio Cuarto, Argentina
Dpto. de Fisica—Fac. Cs. Extas Y Naturales, Universidad Nacional de Buenos Aires, Cdad. Univ., Pab. 1 (1428), Buenos Aires, Argentina
Año:1995
Volumen:16
Número:12
Página de inicio:1507
Página de fin:1512
DOI: http://dx.doi.org/10.1002/jcc.540161207
Título revista:Journal of Computational Chemistry
Título revista abreviado:J. Comput. Chem.
ISSN:01928651
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_01928651_v16_n12_p1507_Cesco

Referencias:

  • Pérez, J.E., Cuenya, H.H., Contreras, R.H., Ortiz, F.S., Grinberg, H., Giribet, C.G., de Azúa, (1994) Theor. Chim. Acta, 88, p. 147
  • Pérez, J.E., Cuenya, H.H., Contreras, R.H., Ortiz, F.S., Grinberg, H., Giribet, C.G., de Azúa, (1994) Int. J. Quantum Chem., 528, p. 39. , 48
  • Ruedenberg, K., A Study of Two-Center Integrals Useful in Calculations on Molecular Structure. II. The Two-Center Exchange Integrals (1951) The Journal of Chemical Physics, 19, p. 1459
  • (1982) Int. Conf. ETO Multicenter Molecular Integrals, Thallahasee, 1981, p. 120. , C. A. Wheatherford, W. H. Jones, Reidel, Dordrecht
  • Slater, J.C., (1968) Quantum Theory of Matter, p. 417. , 2nd ed., McGraw‐Hill, New York
  • (1972) Handbook of Mathematical Functions, , M. Abramowitz, I. E. Stegun, National Bureau of Standards, Applied Mathematical Series, Dover, NY
  • (1960) Bessel Function, p. 2. , F. W. Olver, (Part III: Zeros and Associated Values), University Press, Cambridge, Table I, p
  • Vetterling, W., Tenkolsky, S., (1986) Numerical Recipes in Fortran, p. 10. , W. Press, B. Flannery, Cambridge University Press, Cambridge, UK
  • Graovac, A., Monkhorst, H.J., Zivkovic, T., Slater orbital molecular integrals with numerical fourier transform methods. I. (coplanar) multicenter exchange integrals over 1s orbitals (1973) International Journal of Quantum Chemistry, 7, p. 233
  • Stoer, J., Bulrisch, R., (1980) Introduction to Numerical Analysis, , Springer‐Verlag, New York
  • Weniger, E.J., Grotendorst, J., Steinborn, E.O., (1986) Phys. Rev., 33 A, p. 3688

Citas:

---------- APA ----------
Cesco, J.C., Denner, C.C., Rosso, A.E., Perez, J.E., Ortiz, F.S., Contreras, R.H., Giribet, C.G.,..., De Azúa, M.C.R. (1995) . Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals. Journal of Computational Chemistry, 16(12), 1507-1512.
http://dx.doi.org/10.1002/jcc.540161207
---------- CHICAGO ----------
Cesco, J.C., Denner, C.C., Rosso, A.E., Perez, J.E., Ortiz, F.S., Contreras, R.H., et al. "Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals" . Journal of Computational Chemistry 16, no. 12 (1995) : 1507-1512.
http://dx.doi.org/10.1002/jcc.540161207
---------- MLA ----------
Cesco, J.C., Denner, C.C., Rosso, A.E., Perez, J.E., Ortiz, F.S., Contreras, R.H., et al. "Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals" . Journal of Computational Chemistry, vol. 16, no. 12, 1995, pp. 1507-1512.
http://dx.doi.org/10.1002/jcc.540161207
---------- VANCOUVER ----------
Cesco, J.C., Denner, C.C., Rosso, A.E., Perez, J.E., Ortiz, F.S., Contreras, R.H., et al. Numerical evaluation of three‐ and four‐center bielectronic integrals using exponential‐type atomic orbitals. J. Comput. Chem. 1995;16(12):1507-1512.
http://dx.doi.org/10.1002/jcc.540161207