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  • 1
    Electronic Resource
    Electronic Resource
    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
    Keywords: Pseudopotentials ; Spin-orbit operator ; Transition metals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114537
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    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
    Keywords: Pseudopotentials ; Transition metals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01112848
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Ein Zwillingsfall mit wahrscheinlicher Superfetatio (1980)
    Springer
    International journal of legal medicine 84 (1980), S. 319-321 
    Details
    ISSN: 1437-1596
    Keywords: Superfetation ; Disputed paternity, superfetation ; Superfetatio ; Abstammungsbegutachtung, Superfetatio
    Source: Springer Online Journal Archives 1860-2000
    Topics: Medicine , Law
    Description / Table of Contents: Zusammenfassung Es wird über einen Zwillingsfall mit wahrscheinlicher Superfetatio (Überfruchtung) berichtet. Der Beklagte konnte aufgrund von Dominanzausschlüssen in den HLA-, GLO- und Ss-Merkmalsystemen als Vater des einen Zwillings ausgeschlossen werden, während seine Vaterschaft zum anderen Zwilling mit W = 99,995% als „praktisch erwiesen“ anzusehen ist. Eine Differenz von 450 g im Geburtsgewicht der Zwillinge, sowie die Aussage der Kindesmutter über Mehrverkehr, sprechen für das Vorliegen einer Superfetatio.
    Notes: Summary A twin case of disputed paternity with probable superfetation is reported. The putative father could be excluded as the father of Twin F by HLA, GLO, and Ss typing results, but could not be excluded as the father of Twin S, with a probability of paternity for this twin of 99.995%. A birth weight difference of 450 g and the evidence for additional sexual intercourses by the mother suggest the very rare event of a superfetation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02098755
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    Paper (German National Licenses)
    Fulltext
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