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Extended Hartree-Fock self-consistent field with some results for berylliumlike atomic systems (1974)

Jucys, A. P. ; Lazauskas, V. M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 8 (1974), S. 839-855

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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 general methods of deriving the extended Hartree-Fock equations are described. The rules for going over from the energy expression in the ordinary method of calculation to that in an extended one are reformulated and illustrated. The extended Hartree - Fock equations for berylliumlike atomic systems based on the use of nonorthogonal radial orbitals are given and solved. The numerical values of overlap integrals and total energies are given and discussed.

Zusätzliches Material: 2 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560080603

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