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:
The energies of the ground states of the mononuclear atomic systems, until now determined merely by approximate methods, turn out to exhibit some almost exact interdependencies. A simple statistical functional of the electronic structure (the “γ representation”) turns out to be decisive for the system energy. In this paper that interdependence is further traced for the N-electron systems in isoelectronic series (with constant N and varying Z). The resulting “combinatorial formula” reproduces the experimental data with the errors at least ten times smaller than those of the conventional Hartree-Fock approximation. The reason why there is such an exact formula for the ground-state energy remains to be clarified. The limiting behavior of our energy formula for large Z exhibits consistency with the Thomas-Fermi and the Z-1perturbation expansion models.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270605
