Publication
The Journal of Chemical Physics
Paper

Analytical hartree-fock functions. IV. Isoelectronic series for 31 to 36 electrons and conclusions

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Abstract

The Hartree-Fock functions have been obtained in the Roothaan-Hartree-Fock approximation for the neutral, first positive, and first negative ions of the elements Ga, Ge, As, Se, Br, and Kr. The ground and the excited states of the ground-state configuration are reported. With this paper, we have completed the analysis of the first third of the periodic system in the Roothaan-Hartree-Fock approximation. The experiences gained in this work were used in analyzing the major obstacles which lie ahead in order to complete the analysis to the remaining elements of the periodic system. The major obstacles are (i) in the treatment of the relativistic energy, (ii) in the construction of a "control program" which will supervise the use of a relativistic Hartree-Fock program, and (iii) in the programmation of a relativistic Hartree-Fock program which combines speed and accuracy.

Date

02 Jul 2004

Publication

The Journal of Chemical Physics

Authors

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