Abstract:
An alternative method for the evaluation of matrix elements required in an LCAO-SCF calculation is presented. It is based on the use of solutions of the Helmholtz equation within a spherical domain for expanding charge distributions with boundary conditions devised to make the electrostatic-potential integral particularly simple. This method allows the systematic evaluation of bielectronic integrals to be performed for any type of atomic orbitals. © 1994 Springer-Verlag.
Registro:
Documento: |
Artículo
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Título: | Expansion of atomic orbital products in terms of a complete function set |
Autor: | Pérez, J.E.; Cuenya, H.H.; Contreras, R.H.; Ortiz, F.S.; Grinberg, H.; de Ruiz Azúa, M.C.; Giribet, C.G. |
Filiación: | Depto. de Quimica y Física, Universidad Nacional de Río Cuarto, Estafeta Postal n9, Río Cuarto, 5800, Argentina Depto. de Matemáticas, Universidad de Río Cuarto, Río Cuarto, Argentina Depto. de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires, Argentina
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Palabras clave: | Atomic orbitals; Bielectronic integrals; Helmholtz equation; LCAO-SCF |
Año: | 1994
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Volumen: | 88
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Número: | 2
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Página de inicio: | 147
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Página de fin: | 168
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DOI: |
http://dx.doi.org/10.1007/BF01114787 |
Título revista: | Theoretica Chimica Acta
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Título revista abreviado: | Theoret. Chim. Acta
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ISSN: | 00405744
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00405744_v88_n2_p147_Perez |
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Citas:
---------- APA ----------
Pérez, J.E., Cuenya, H.H., Contreras, R.H., Ortiz, F.S., Grinberg, H., de Ruiz Azúa, M.C. & Giribet, C.G.
(1994)
. Expansion of atomic orbital products in terms of a complete function set. Theoretica Chimica Acta, 88(2), 147-168.
http://dx.doi.org/10.1007/BF01114787---------- CHICAGO ----------
Pérez, J.E., Cuenya, H.H., Contreras, R.H., Ortiz, F.S., Grinberg, H., de Ruiz Azúa, M.C., et al.
"Expansion of atomic orbital products in terms of a complete function set"
. Theoretica Chimica Acta 88, no. 2
(1994) : 147-168.
http://dx.doi.org/10.1007/BF01114787---------- MLA ----------
Pérez, J.E., Cuenya, H.H., Contreras, R.H., Ortiz, F.S., Grinberg, H., de Ruiz Azúa, M.C., et al.
"Expansion of atomic orbital products in terms of a complete function set"
. Theoretica Chimica Acta, vol. 88, no. 2, 1994, pp. 147-168.
http://dx.doi.org/10.1007/BF01114787---------- VANCOUVER ----------
Pérez, J.E., Cuenya, H.H., Contreras, R.H., Ortiz, F.S., Grinberg, H., de Ruiz Azúa, M.C., et al. Expansion of atomic orbital products in terms of a complete function set. Theoret. Chim. Acta. 1994;88(2):147-168.
http://dx.doi.org/10.1007/BF01114787