ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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 ns2 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 Be2+. 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.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560230609
Permalink
