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On the behaviour of the wave function for the 23S state of the two-electron atom in the region where both electron-nuclear distances are small (1969)

Sochilin, G. B.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 3 (1969), S. 297-301

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: The expansion of the wave function for the 23S state of the two-electron atom in the neighbourhood of the singularity at r1 = r2 = 0 is considered. The restrictions imposed on the variational functions by this expansion are discussed. For the 23S state of He, Li+, N5+ the behaviour of the variational function based on the Fock expansion in the neighbourhood of this singularity is investigated. The agreement of the variational coefficients with the theoretical coefficients is satisfactory. The calculated values of E and 〈δ(r2)〉 for He, Li+, N5+ are given.

Zusätzliches Material: 1 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560030305

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