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  • Rare earth elements  (2)
  • Dirac-Hartree-Fock  (1)
  • Hartree  (1)
  • PACS. 36.40.-c Atomic and molecular clusters  (1)
  • 1
    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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  • 2
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 3
    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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  • 4
    Digitale Medien
    Digitale Medien
    On the bonding of small group 12 clusters (1999)
    Springer
    The European physical journal 6 (1999), S. 243-254 
    Details
    ISSN: 1434-6079
    Schlagwort(e): PACS. 36.40.-c Atomic and molecular clusters
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract: Characteristic properties as well as possible differences in bonding of small group 12 clusters ( , Cd, Hg; ) have been investigated by quantum chemical ab initio methods, i.e., relativistic large-core pseudopotentials, core-polarization potentials and coupled-cluster correlation treatments. A comparison of cohesive energies and spectroscopic properties like ionization potentials, electron affinities, and vibrational frequencies reveals a close similarity between the clusters of Cd and Hg. For Zn clusters we observed an exceptional increase in stability between and . In order to get a more qualitative picture of the covalent contributions to bonding we have calculated the electron localization function (ELF). The ELF analysis is in accordance with the calculated spectroscopic properties and shows predominant van der Waals interactions with weak covalent contributions for all the cluster sizes considered.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s100500050341
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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  • 5
    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
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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