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:
A temperature correction to the Thomas-Fermi (TF) model of a neutral compressed atom has been given by Marshak and Bethe. The aim of the present work is to point out that, by formulating a variational principle, one may obtain approximate analytical solutions of the temperature-perturbed TF equation. As a test of the proposed theory, the total energy of a Ne atom, confined to a spherical container, has been calculated as a function of the container radius at T = 0°K. Comparison of the data obtained with energy values calculated by Ludeña, using a self-consistent-field Hartree-Fock approach, shows reasonable agreement. It is, therefore, concluded that the variational approach suggested in this paper is a sound one.
Zusätzliches Material:
5 Tab.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560170414
