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Calculation of ns 2 configurations for the Helium isoelectronic series without matching
Author(s) -
Segedy John J.,
Burke Edward A.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230609
Subject(s) - series (stratigraphy) , eigenvalues and eigenvectors , atomic physics , helium , chemistry , boundary value problem , differential equation , helium atom , function (biology) , matching (statistics) , physics , quantum mechanics , mathematics , paleontology , statistics , evolutionary biology , biology
In the Hartree–Fock equations for the He isoelectronic series, the two‐point boundary conditions on one of the differential equations is replaced by initial conditions specified at large distances. [The condition Y ′(∞) = 0 replaces the condition Y (0) = 0.] This permits eigenvalues of ns 2 configurations to be determined as the zeros of a certain function arising from inward integrations, without having to match the solution with a corresponding outward integration. Calculations are performed for n = 1,2,3 for H − through Be 2+ . Resulting energy values and radial densities are presented. Agreement is found, to the eight significant figures calculated here, with the n = 1 results given by Roothaan and Soukup.