File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Quasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: Molecular test for trifluorides

TitleQuasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: Molecular test for trifluorides
Authors
KeywordsLanthanides
Valence basis sets
Core-polarization potentials
Actinides
Trifluorides
Pseudopotentials
Issue Date2010
Citation
Theoretical Chemistry Accounts, 2010, v. 126, n. 3, p. 117-127 How to Cite?
AbstractCalibration studies of actinide and lanthanide trifluorides are reported for actinide and lanthanide scalar-relativistic energy-consistent f-in-core pseudopotentials, respectively, accompanying valence basis sets as well as core-polarization potentials. Results from Hartree-Fock and coupled-cluster singles, doubles, and perturbative triples f-in-core pseudopotential calculations are compared to corresponding data from f-in-valence pseudopotential and all-electron calculations as well as to experimental data. In general, good agreement is observed between the f-in-core and f-in-valence pseudopotential results, whereas due to the lack of experimental data for the actinides only a good agreement of the calculated and experimentally determined bond lengths of the lanthanide systems can be established. Nevertheless, the results indicate that the core-polarization potentials devised here for actinides improve the f-in-core results. © 2009 Springer-Verlag.
Persistent Identifierhttp://hdl.handle.net/10722/230851
ISSN
2015 Impact Factor: 1.806
2015 SCImago Journal Rankings: 0.434

 

DC FieldValueLanguage
dc.contributor.authorWeigand, Anna-
dc.contributor.authorCao, Xiaoyan-
dc.contributor.authorYang, Jun-
dc.contributor.authorDolg, Michael-
dc.date.accessioned2016-09-01T06:06:57Z-
dc.date.available2016-09-01T06:06:57Z-
dc.date.issued2010-
dc.identifier.citationTheoretical Chemistry Accounts, 2010, v. 126, n. 3, p. 117-127-
dc.identifier.issn1432-881X-
dc.identifier.urihttp://hdl.handle.net/10722/230851-
dc.description.abstractCalibration studies of actinide and lanthanide trifluorides are reported for actinide and lanthanide scalar-relativistic energy-consistent f-in-core pseudopotentials, respectively, accompanying valence basis sets as well as core-polarization potentials. Results from Hartree-Fock and coupled-cluster singles, doubles, and perturbative triples f-in-core pseudopotential calculations are compared to corresponding data from f-in-valence pseudopotential and all-electron calculations as well as to experimental data. In general, good agreement is observed between the f-in-core and f-in-valence pseudopotential results, whereas due to the lack of experimental data for the actinides only a good agreement of the calculated and experimentally determined bond lengths of the lanthanide systems can be established. Nevertheless, the results indicate that the core-polarization potentials devised here for actinides improve the f-in-core results. © 2009 Springer-Verlag.-
dc.languageeng-
dc.relation.ispartofTheoretical Chemistry Accounts-
dc.subjectLanthanides-
dc.subjectValence basis sets-
dc.subjectCore-polarization potentials-
dc.subjectActinides-
dc.subjectTrifluorides-
dc.subjectPseudopotentials-
dc.titleQuasirelativistic f-in-core pseudopotentials and core-polarization potentials for trivalent actinides and lanthanides: Molecular test for trifluorides-
dc.typeArticle-
dc.description.natureLink_to_subscribed_fulltext-
dc.identifier.doi10.1007/s00214-009-0584-2-
dc.identifier.scopuseid_2-s2.0-77953476212-
dc.identifier.volume126-
dc.identifier.issue3-
dc.identifier.spage117-
dc.identifier.epage127-

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats