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Pérez, J.E.; Cuenya, H.H.; Ortiz, F.S.; Contreras, R.H.; Grinberg, H.; Giribet, C.G.; Ruiz De Azúa, M.C. "Evaluation of integrals appearing in the hylleraas CI method by expanding 1/rij in terms of a complete basis set" (1994) International Journal of Quantum Chemistry. 52(28 S):39-48
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Abstract:

A new approach for solving multielectronic integrals in quantum chemistry is presented. The Coulomb potential r12−1 is expanded in a complete function set within a finite spherical domain of radius R. This expansion yields a series where the \\documentclass{article}\\pagestyle{empty}\\begin{document}$ \\vec r_1 {\\rm and\\, }\\vec r_2 $\\end{document} variables are symmetrically separated. The generalization to other potentials is briefly discussed. The Yukawa potential exp(−ζr12)/r12, and the functions exp(−ζr122) and exp(−ζr12) are considered as particular cases. As an example of the potentialities of this approach, a certain type of four‐electron integrals that appear in the Hylleraas CI method are evaluated. Results thus obtained are discussed in terms of the approximations made and compared with values obtained using other procedures available in the literature. © 1994 John Wiley & Sons, Inc. Copyright © 1994 John Wiley & Sons, Inc.

Registro:

Documento: Artículo
Título:Evaluation of integrals appearing in the hylleraas CI method by expanding 1/rij in terms of a complete basis set
Autor:Pérez, J.E.; Cuenya, H.H.; Ortiz, F.S.; Contreras, R.H.; Grinberg, H.; Giribet, C.G.; Ruiz De Azúa, M.C.
Filiación:Dptos. de Química y Física y de Matemática, Universidad Nacional de Río Cuarto, Estafeta Postal No. 9, Río Cuarto, 5800, Argentina
Universidad de Buenos Aires, Cdad. Univ, Dpto. de Física, Fac. de Cs. Exs. Y Nat, Pab. 1, Buenos Aires, 1428, Argentina
Año:1994
Volumen:52
Número:28 S
Página de inicio:39
Página de fin:48
DOI: http://dx.doi.org/10.1002/qua.560520808
Título revista:International Journal of Quantum Chemistry
Título revista abreviado:Int J Quantum Chem
ISSN:00207608
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v52_n28S_p39_Perez

Referencias:

  • Pérez, J.E., Cuenya, H.H., Contreras, R.H., Ortiz, F.S., Grinberg, H., Ruiz de Azúa, M.C., Giribet, C.G., Theor. Chim. Acta; Handy, N.C., (1975) Computational Techniques in Quantum Chemistry and Molecular Physics, , G. H. F. Diercksen, B. T. Sutcliffe, A. Veillard, Reidel, Dordrecht
  • Kutzelnigg, W., (1985) Theor. Chim. Acta, 68, p. 445
  • Clementi, E., Corongiu, G., Chakravorty, S.J., (1990) ESCOM Leiden, p. 235. , E. Clementi, Kingston, New York, Chap. 5, p
  • Chakravorty, S.J., Clementi, E., (1989) Phys. Rev., 39 A, p. 2290
  • Cressy, N., Ruedenberg, K., Expansion ofr12 andr12?1 in terms of analytical functions (1969) International Journal of Quantum Chemistry, 3, p. 493
  • Steinborn, O., (1982) ETO Multicenter Molecular Integrals, p. 7. , C. A. Weatherford, H. W. Jones, Reidel Publishing Co., Dordrecht, Boston, London
  • Abramowitz, M., Stegun, I.E., (1972) Handbook of Mathematical Functions and Tables, , (National Bureau of Standards, App. Math. Series, Dover, NY), Chap. 10
  • Brink, D.M., Satchler, G.R., (1968) Angular Momentum, p. 18. , 2nd. ed., Clarendon, Oxford
  • Steinborn, O., (1969) Chem. Phys. Lett., 3, p. 671
  • Hochstadt, H., (1986) Functions of Mathematical Physics, , Dover, NY
  • Watson, G.N., (1966) A Treatise on the Theory of Bessel Functions, , University Press, London, Chap. 18
  • Steinborn, O., (1982) NATO Advanced Study Institute on Methods in Computational Molecular Physics, Lectures Notes, , Plenum, New York, Chap. 5

Citas:

---------- APA ----------
Pérez, J.E., Cuenya, H.H., Ortiz, F.S., Contreras, R.H., Grinberg, H., Giribet, C.G. & Ruiz De Azúa, M.C. (1994) . Evaluation of integrals appearing in the hylleraas CI method by expanding 1/rij in terms of a complete basis set. International Journal of Quantum Chemistry, 52(28 S), 39-48.
http://dx.doi.org/10.1002/qua.560520808
---------- CHICAGO ----------
Pérez, J.E., Cuenya, H.H., Ortiz, F.S., Contreras, R.H., Grinberg, H., Giribet, C.G., et al. "Evaluation of integrals appearing in the hylleraas CI method by expanding 1/rij in terms of a complete basis set" . International Journal of Quantum Chemistry 52, no. 28 S (1994) : 39-48.
http://dx.doi.org/10.1002/qua.560520808
---------- MLA ----------
Pérez, J.E., Cuenya, H.H., Ortiz, F.S., Contreras, R.H., Grinberg, H., Giribet, C.G., et al. "Evaluation of integrals appearing in the hylleraas CI method by expanding 1/rij in terms of a complete basis set" . International Journal of Quantum Chemistry, vol. 52, no. 28 S, 1994, pp. 39-48.
http://dx.doi.org/10.1002/qua.560520808
---------- VANCOUVER ----------
Pérez, J.E., Cuenya, H.H., Ortiz, F.S., Contreras, R.H., Grinberg, H., Giribet, C.G., et al. Evaluation of integrals appearing in the hylleraas CI method by expanding 1/rij in terms of a complete basis set. Int J Quantum Chem. 1994;52(28 S):39-48.
http://dx.doi.org/10.1002/qua.560520808