Finite element method for the accurate solution of diatomic molecules

dc.date.accessioned	2008-09-10T12:36:51Z
dc.date.available	2008-09-10T12:36:51Z
dc.date.issued	1989
dc.identifier.isbn	0-7923-0170-6
dc.identifier.uri	urn:nbn:de:hebis:34-2008091023593
dc.identifier.uri	http://hdl.handle.net/123456789/2008091023593
dc.format.extent	252889 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	Finite element method for the accurate solution of diatomic molecules	eng
dc.type	Aufsatz
dcterms.abstract	We present the Finite-Element-Method (FEM) in its application to quantum mechanical problems solving for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations of molecules like N_2 and C0 have been obtained. The accuracy achieved with less then 5000 grid points for the total energies of these systems is 10_-8 a.u., which is demonstrated for N_2.	eng
dcterms.accessRights	open access
dcterms.bibliographicCitation	In: Numerical Determination of the electronic structure of atoms, diatomic and polyatomic molecules. - Dordrecht [u.a.] : Kluwer, 1989, S. 275 - 282
dcterms.creator	Heinemann, Dirk
dcterms.creator	Fricke, Burkhard
dcterms.creator	Kolb, Dietmar