Accurate relativistic adapted Gaussian basis sets for francium through Ununoctium without variational prolapse and to be used with both uniform sphere and Gaussian nucleus models
Copyright © 2013 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 34(2013), 27 vom: 15. Okt., Seite 2372-9 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2013
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Gaussian type-orbitals Generator Coordinate basis set polynomial expansion relativistic |
| Zusammenfassung: | Copyright © 2013 Wiley Periodicals, Inc. Accurate relativistic adapted Gaussian basis sets (RAGBSs) for 87 Fr up to 118 Uuo atoms without variational prolapse were developed here with the use of a polynomial version of the Generator Coordinate Dirac-Fock method. Two finite nuclear models have been used, the Gaussian and uniform sphere models. The largest RAGBS error, with respect to numerical Dirac-Fock results, is 15.4 miliHartree for Ununoctium with a basis set size of 33s30p19d14f functions |
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| Beschreibung: | Date Completed 07.04.2014 Date Revised 30.09.2013 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23400 |