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Please use this identifier to cite or link to this item: http://nbn-resolving.de/urn:nbn:de:hebis:34-2008100824391

Titel: Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method
Autor(en): Heinemann, DirkFricke, BurkhardKolb, Dietmar
Klassifikation (DDC): 530 - Physik (Physics)
Issue Date: 1988
Zitierform: In: Chemical physics letters. - Amsterdam : North-Holland Publ. Co., 145.1988, S. 125-127
Zusammenfassung: We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points.
URI: urn:nbn:de:hebis:34-2008100824391
ISSN: 0009-2614
Appears in Collections:Publikationen

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