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  • Articles: DFG German National Licenses  (17)
  • 1990-1994  (11)
  • 1980-1984  (6)
  • 1
    Electronic Resource
    Electronic Resource
    Singly ionized first-row dimers and hydrides calculated with the fully-numerical density-functional program numol (1992)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 97 (1992), S. 9216-9221 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Gradient corrected density functionals yield average errors in the ionization potentials of 0.3–0.8 eV. The average errors in the dissociation energies of the diatomic cations are similar to the corresponding errors of the neutral molecules, i.e., 0.2–0.6 eV. The wrong behavior of the potential curves of the dimer cations at large distances calculated with these functionals does not affect the accuracy of De.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.463297
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX2 compounds bent? (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 1360-1366 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Quasirelativistic and nonrelativistic 10-valence-electron pseudopotentials for Ca, Sr, and Ba are presented. Results of calculations with 6s6p5d basis sets for MH, MH+, and MH2 are compared with all-electron and 2-valence-electron pseudopotential calculations with and without core-polarization potentials. The 10-valence-electron pseudopotential approach agrees well with all-electron calculations. It circumvents problems for the 2-valence-electron pseudopotentials arising from an incomplete separation of valence and subvalence shells in polar molecular systems due to strongly contracted occupied (n−1)-d orbitals. All higher-level calculations show SrH2 and BaH2 to be bent with angles of ∼140° and 120°, respectively, while CaH2 is linear with a flat potential-energy surface for the bending motion. The use of a core-polarization potential together with the 2-valence-electron pseudopotential approach allows an investigation of the relative importance of core-polarization vs direct d-orbital bonding participation as reasons for the bent structures. The calculations strongly suggest that both contribute to the bending in SrH2 and BaH2. Even at the Hartree–Fock level of theory 10-valence-electron pseudopotential calculations given reasonable angles when the potential-energy surface is not exceedingly flat, and only moderately contracted basis sets including both compact d functions and diffuse p functions are used. The effect of core-valence correlation and the importance of f functions also are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459993
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 7535-7542 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We present nonrelativistic and quasirelativistic energy-adjusted pseudopotentials, the latter augmented by spin–orbit operators, as well as optimized (12s11p10d8f)/ [8s7p6d4f]-Gaussian-type orbitals (GTO) valence basis sets for the actinide elements actinium through lawrencium. Atomic excitation and ionization energies obtained by the use of these pseudopotentials and basis sets in self-consistent field (SCF) calculations differ by less than 0.2 eV from corresponding finite-difference all-electron results. Large-scale multiconfiguration self-consistent field (MCSCF), multireference configuration interaction (MRCI), and multireference averaged coupled-pair functional (MRACPF) calculations for thorium and thorium monoxide yield results in satisfactory agreement with available experimental data. Preliminary results from spin–orbit configuration interaction calculations for the low-lying electronic states of thorium monoxide are also reported.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.466847
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Pseudopotential investigations on the molecules, copper silicides and stannides (1990)
    s.l. : American Chemical Society
    Inorganic chemistry 29 (1990), S. 860-868 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00329a057
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    A new data set of satellite-derived surface albedo values for operational use at ECMWF (1983)
    Springer
    Meteorology and atmospheric physics 32 (1983), S. 353-359 
    Details
    ISSN: 1436-5065
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geography , Physics
    Description / Table of Contents: Zusammenfassung Die Methode zur Ableitung der Bodenalbedo aus Satellitenmessungen nach Preuß und Geleyn [1] wird mit kleinen Änderungen auf einen längeren Datensatz mit höherer räumlicher Auflösung (NOAA-4, Juni 1975 – Mai 1976) angewandt. Die resultierenden Bodenalbeden zeichnen sich durch eine bessere Qualität aus und werden seit Dezember 1982 im operationellen Vorhersagesystem des EZMW verwendet.
    Notes: Summary The method to determine satellite derived surface albedos as already described by Preuß and Geleyn [1] is applied with some minor modifications to the longer and denser data set of planetary albedos measured by NOAA-4 from June 1975 to May 1976. The resulting surface albedos are, as far as one can judge, of better quality than the previous ones and have therefore replaced them in operational use at ECMWF in December 1982.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02266974
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    Paper (German National Licenses)
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  • 6
    Electronic Resource
    Electronic Resource
    Renal ammoniagenesis in kidney slices from rats undergoing glycerol-induced acute tubular necrosis (1982)
    Springer
    Cellular and molecular life sciences 38 (1982), S. 678-678 
    Details
    ISSN: 1420-9071
    Source: Springer Online Journal Archives 1860-2000
    Topics: Biology , Medicine
    Notes: Summary Compared to control, kidney slices from rats undergoing glycerol-induced ATN produce less ammonia from glutamate, but show no difference when glutamine is substrate. However, gluconeogenesis from glutamine, like glutamate, is decreased in acute tubular necrosis (ATN). We conclude that renal ammoniagenesis is influenced by ATN. Glycerol-induced ATN causes a relative increase in glutamine deamidation and a decrease in glutamate deamination.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01964090
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    Paper (German National Licenses)
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  • 7
    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)
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  • 8
    Electronic Resource
    Electronic Resource
    Surface albedos derived from satellite data and their impact on forecast models (1980)
    Springer
    Meteorology and atmospheric physics 29 (1980), S. 345-356 
    Details
    ISSN: 1436-5065
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geography , Physics
    Description / Table of Contents: Zusammenfassung Aus Nimbus 3 Daten werden Jahresmittel der Bodenalbeden in globalem Maßstab abgeleitet und mit den Werten von GFDL verglichen. Dabei ergeben sich Unterschiede durch die höhere Auflösung, vor allem in höheren Breiten. Die neuen Bodenalbeden wurden in das Vorhersagemodell des ECMWF implementiert und der Einfluß auf einige Parameter untersucht. Es zeigt sich, daß Unterschiede in den Bodentemperaturen relativ schnell auftreten, die Temperaturen der unteren Atmosphärenschichten jedoch erst mit einer Verzögerung von 4 bis 5 Tagen auf die Änderung reagieren.
    Notes: Summary A method to derive surface albedos from satellite data (here: Nimbus 3) is described. The resulting values are compared with the GFDL ones which are previously used in ECMWF's forecasting models. Especially at high latitudes of the northern hemisphere differences are to be seen. The new surface albedos were implemented in ECMWF's operational system and the influences of this change are investigated. It is shown that after 10 days the two different soil reflectances yield only small variations relative to the land surface temperatures. The advantage of the more realistic, satellite derived surface albedos may become more important for larger forecasting periods.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02245431
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    Paper (German National Licenses)
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  • 9
    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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  • 10
    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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