Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules

dc.date.accessioned	2008-08-06T13:03:08Z
dc.date.available	2008-08-06T13:03:08Z
dc.date.issued	1986
dc.identifier.issn	0556-2791
dc.identifier.issn	1050-2947
dc.identifier.uri	urn:nbn:de:hebis:34-2008080623086
dc.identifier.uri	http://hdl.handle.net/123456789/2008080623086
dc.format.extent	869426 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	Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules	eng
dc.type	Aufsatz
dcterms.abstract	A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules. Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.	eng
dcterms.accessRights	open access
dcterms.bibliographicCitation	In: Physical review / A, General physics. Melville NY : AIP. 33 (1986), Nr. 6, S. 3679-3687
dcterms.creator	Sepp, Wolf-Dieter
dcterms.creator	Kolb, Dietmar
dcterms.creator	Sengler, Wolfhard
dcterms.creator	Hartung, Helmut
dcterms.creator	Fricke, Burkhard