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Abstract:

Simple correlated wavefunctions considering two K-shell active electrons of neutral atoms from He to Xe are presented in this paper, describing a variational method subject to a local Hartree potential representing the presence of outer shell electrons. Three kinds of electron-electron correlation functions have been studied with rigorous observation of the exact behaviour of the wavefunctions at the electron-electron and electron-nucleus coalescence points (Kato cusp conditions). Global properties, such as the energies and virial coefficients, as well as local properties, such as spatial mean values, together with scaling laws with the nuclear charge for the variational parameters, are also analysed. We calculated the expansion of the functions in terms of bipolar spherical harmonics. Finally, comparisons are made with a more rigorous, fully quantal close-coupling method, which also includes the same Hartree potential for the outer electrons. © 2005 IOP Publishing Ltd.

Registro:

Documento: Artículo
Título:Simple correlated wavefunctions for the K-shell electrons of neutral atoms
Autor:Mitnik, D.M.; Miraglia, J.E.
Filiación:Departamento de Física, FCEyN, Universidad de Buenos Aires, (C1428EGA) Buenos Aires, Argentina
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, CC 67, Suc. 28, (C1428EGA) Buenos Aires, Argentina
Palabras clave:Atoms; Electrons; Functions; Mathematical models; Nuclear energy; Parameter estimation; Spatial variables measurement; Variational techniques; K-shell electrons; Neutral atoms; Spatial mean values; Wavefunctions; Electron energy levels
Año:2005
Volumen:38
Número:18
Página de inicio:3325
Página de fin:3338
DOI: http://dx.doi.org/10.1088/0953-4075/38/18/004
Título revista:Journal of Physics B: Atomic, Molecular and Optical Physics
Título revista abreviado:J Phys B At Mol Opt Phys
ISSN:09534075
CODEN:JPAPE
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_09534075_v38_n18_p3325_Mitnik

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Citas:

---------- APA ----------
Mitnik, D.M. & Miraglia, J.E. (2005) . Simple correlated wavefunctions for the K-shell electrons of neutral atoms. Journal of Physics B: Atomic, Molecular and Optical Physics, 38(18), 3325-3338.
http://dx.doi.org/10.1088/0953-4075/38/18/004
---------- CHICAGO ----------
Mitnik, D.M., Miraglia, J.E. "Simple correlated wavefunctions for the K-shell electrons of neutral atoms" . Journal of Physics B: Atomic, Molecular and Optical Physics 38, no. 18 (2005) : 3325-3338.
http://dx.doi.org/10.1088/0953-4075/38/18/004
---------- MLA ----------
Mitnik, D.M., Miraglia, J.E. "Simple correlated wavefunctions for the K-shell electrons of neutral atoms" . Journal of Physics B: Atomic, Molecular and Optical Physics, vol. 38, no. 18, 2005, pp. 3325-3338.
http://dx.doi.org/10.1088/0953-4075/38/18/004
---------- VANCOUVER ----------
Mitnik, D.M., Miraglia, J.E. Simple correlated wavefunctions for the K-shell electrons of neutral atoms. J Phys B At Mol Opt Phys. 2005;38(18):3325-3338.
http://dx.doi.org/10.1088/0953-4075/38/18/004