Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method

dc.date.accessioned	2008-09-15T13:12:30Z
dc.date.available	2008-09-15T13:12:30Z
dc.date.issued	1988
dc.identifier.issn	0556-2791
dc.identifier.issn	1050-2947
dc.identifier.uri	urn:nbn:de:hebis:34-2008091523812
dc.identifier.uri	http://hdl.handle.net/123456789/2008091523812
dc.format.extent	604179 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	Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method	eng
dc.type	Aufsatz
dcterms.abstract	We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available method.	eng
dcterms.accessRights	open access
dcterms.bibliographicCitation	In: Physical review / A. - Melville, NY : AIP, 38.1988, S. 4994 - 5001
dcterms.creator	Heinemann, Dirk
dcterms.creator	Fricke, Burkhard
dcterms.creator	Kolb, Dietmar