Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method

dc.date.accessioned	2008-10-08T10:36:15Z
dc.date.available	2008-10-08T10:36:15Z
dc.date.issued	1988
dc.identifier.issn	0009-2614
dc.identifier.uri	urn:nbn:de:hebis:34-2008100824391
dc.identifier.uri	http://hdl.handle.net/123456789/2008100824391
dc.format.extent	176032 bytes
dc.format.mimetype	application/pdf
dc.language.iso	eng
dc.rights	Urheberrechtlich geschützt
dc.rights.uri	https://rightsstatements.org/page/InC/1.0/
dc.subject.ddc	530
dc.title	Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method	eng
dc.type	Aufsatz
dcterms.abstract	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.	eng
dcterms.accessRights	open access
dcterms.bibliographicCitation	In: Chemical physics letters. - Amsterdam : North-Holland Publ. Co., 145.1988, S. 125-127
dcterms.creator	Heinemann, Dirk
dcterms.creator	Fricke, Burkhard
dcterms.creator	Kolb, Dietmar