期刊
THEORETICAL CHEMISTRY ACCOUNTS
卷 126, 期 3-4, 页码 117-127出版社
SPRINGER
DOI: 10.1007/s00214-009-0584-2
关键词
Actinides; Lanthanides; Pseudopotentials; Core-polarization potentials; Valence basis sets; Trifluorides
资金
- Deutsche Forschungsgemeinschaft (DFG)
Calibration 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.
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