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.format.extent | 869426 bytes | |
| dc.format.mimetype | application/pdf | |
| 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.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 |