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  • 1
    Digitale Medien
    Digitale Medien
    Energy-adjustedab initio pseudopotentials for the second and third row transition elements (1990)
    Springer
    Theoretical chemistry accounts 77 (1990), S. 123-141 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Spin-orbit operator ; Transition metals
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z−28)+-core orbitals of the second row transition elements and the M(Z−60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01114537
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  • 2
    Digitale Medien
    Digitale Medien
    Pseudopotential study of the rare earth monohydrides, monoxides and monofluorides (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 369-387 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Rare earth elements
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for fixed 4f subconfigurations of the rare earth elements La through Lu together with corresponding optimized valence basis sets have been used in SCF and CI(SD) calculations to determine the spectroscopic constants for the energetically low lying superconfigurations of the lanthanide monohydrides, monoxides and monofluorides. The experimentally observed trends in dissociation energies, bond lengths and vibrational frequencies for the ground states of the calculated superconfigurations of the monoxides and monofluorides are well reproduced. The results for the monohydrides are mainly predictions.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00526695
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  • 3
    Digitale Medien
    Digitale Medien
    Energy-adjustedab initio pseudopotentials for the second and third row transition elements: Molecular test for M2 (M=Ag, Au) and MH (M=Ru, Os) (1991)
    Springer
    Theoretical chemistry accounts 78 (1991), S. 247-266 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Transition metals
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Recently published nonrelativistic and quasirelativistic energy-adjustedab initio pseudopotentials representing the M(Z−28)+ cores of the second row transition metal atoms and the M(Z−60)+ cores of the third row transition metal atoms have been tested in SCF, CI(SD) and CEPA1 calculations of the spectroscopic constants (R e ,D e , and ω e ) of the ground states of the neutral and singly charged silver and gold dimers, and in state averaged CASSCF and multi-reference CI(SD) calculations of the spectroscopic constants (R e ,D e , ω e , μ e , ∂μ/∂R). Comparison is made with experimental and reliable theoretical data where available; in the case of the hydrides, additional calculations with pseudopotentials published by other groups have been made for comparison.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01112848
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  • 4
    Digitale Medien
    Digitale Medien
    Fully relativistic pseudopotentials for alkaline atoms: Dirac-Hartree-Fock and configuration interaction calculations of alkaline monohydrides (1996)
    Springer
    Theoretical chemistry accounts 93 (1996), S. 141-156 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Core-polarization potentials ; Dirac-Hartree-Fock ; Alkaline atoms ; Alkaline hydrides
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Fully relativistic four-component energy-adjusted pseudopotentials and corresponding valence basis sets have been derived for the alkaline atoms Li through Cs, treating them as one-valence electron systems. Core-valence correlation effects are accounted for by a core-polarization potential, deviations of the core-nucleus repulsion from a point charge model by a suitable correction. The results of Dirac-Hartree-Fock and configuration interaction calculations are presented for atomic properties not used in the pseudopotential adjustment, i.e. electron affinities and dipole polarizabilities, as well as for the spectroscopic constants of the ground states of the alkaline monohydrides. The analytic form of the cut-off function for the electric field in the core-polarization term and its effects on atomic and molecular properties is discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01113348
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  • 5
    Digitale Medien
    Digitale Medien
    A combination of quasirelativistic pseudopotential and ligand field calculations for lanthanoid compounds (1993)
    Springer
    Theoretical chemistry accounts 85 (1993), S. 441-450 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Lanthanoid elements ; Pseudopotentials ; Ligand field model
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Summary Improved energy-adjusted quasirelativistic pseudopotentials for lanthanoid atoms with fixed valency are presented and tested in molecular calculations for CeO, CeF, EuO, GdO, YbO, and YbF. The pseudopotential calculations treat the lanthanoid 4f shell as part of the core and yield accurate estimates for average bond lengths, vibrational frequencies and dissociation energies of all states belonging to a superconfiguration. Information for each individual state of the considered superconfiguration may be obtained from subsequent ligand field model calculations. The results of this combined pseudo-potential and ligand field approach (PPLFT) are compared to more accurate calculations with ab initio pseudopotentials that include the lanthanoid 4f orbitals explicitly in the valence shell and to available experimental data.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01112983
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  • 6
    Digitale Medien
    Digitale Medien
    Energy-adjusted pseudopotentials for the rare earth elements (1989)
    Springer
    Theoretical chemistry accounts 75 (1989), S. 173-194 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Rare earth elements
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of the rare earth elements, La through Lu, have been generated. Atomic excitation and ionization energies from numerical HF, as well as SCF pseudopotential calculations using the derived basis sets, differ by less than 0.1 eV from numerical HF all-electron results. Corresponding values obtained from CI(SD), CEPA-1, as well as density functional calculations using the quasirelativistic pseudopotentials, are in reasonable agreement with experimental data.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00528565
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  • 7
    Digitale Medien
    Digitale Medien
    Fully relativistic pseudopotentials for alkaline atoms: Dirac–Hartree–Fock and configuration interaction calculations of alkaline monohydrides (1996)
    Springer
    Theoretica chimica acta 93 (1996), S. 141-156 
    Details
    ISSN: 0040-5744
    Schlagwort(e): Key words: Pseudopotentials ; Core-polarization potentials ; Dirac ; Hartree ; Fock ; Alkaline atoms ; Alkaline hydrides
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract.  Fully relativistic four-component energy-adjusted pseudopotentials and corresponding valence basis sets have been derived for the alkaline atoms Li through Cs, treating them as one-valence electron systems. Core-valence correlation effects are accounted for by a core-polarization potential, deviations of the core–nucleus repulsion from a point charge model by a suitable correction. The results of Dirac–Hartree–Fock and configuration interaction calculations are presented for atomic properties not used in the pseudopotential adjustment, i.e. electron affinities and dipole polarizabilities, as well as for the spectroscopic constants of the ground states of the alkaline monohydrides. The analytic form of the cut-off function for the electric field in the core-polarization term and its effects on atomic and molecular properties is discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF01113348
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