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  • 1
    ISSN: 0375-9474
    Keywords: Nuclear reactions
    Source: Elsevier Journal Backfiles on ScienceDirect 1907 - 2002
    Topics: Physics
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 93 (1996), S. 87-99 
    ISSN: 1432-2234
    Keywords: MNDO ; Half-electron method ; Analytical derivatives ; Z-vector
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary Using the Z-vector formalism the analytical gradient of the energy in the half-electron open-shell treatment is derived and implemented for semiempirical MNDO-type methods. The computation time is shown to scale asO(N 3) with the size of the system, with the memory requirements growing asO(N 2). The evaluation of the analytical gradient is significantly faster than the half-electron SCF calculation, so that routine full geometry optimizations become possible for large open-shell systems. The approach can easily be extended to the treatment of the small CI expansions typically encountered in semiempirical computations.
    Type of Medium: Electronic Resource
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  • 3
    ISSN: 0044-2313
    Keywords: Phase diagrams ; AcMX6 compounds (Ac = Th, U ; M = Ca, Sr, Ba, Eu, Ge, Sn, Pb ; X = Br, I) ; Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Formation of Compounds in the Quasi-binary Systems AcX4—MX2 (Ac = Th, U; M = Ca, Sr, Ba, Eu, Ge, Sn, Pb; X = Br, I)T,x-phase diagrams of the systems ThI4—SnI2, ThI4—PbI2, ThI4—CaI2, and ThI4—SrI2 were established using thermoanalysis and x-ray methods. The only ternary compounds have a 1:1 composition. Further AcMX6 compounds (Ac: Th, U; M: Ca, Sr, Ba, Eu, Ge, Sn, Pb; X: Br, I) were synthesized and their structures investigated. Four structure types are found depending on the temperature and the Ac/M combinations. The structures of γ-ThSnI6 and β-ThSnI6 were determined with single crystal methods as representatives of a whole series of isotypic compounds.
    Notes: T,x-Phasendiagramme der Systeme ThI4—SnI2, ThI4—PbI2, ThI4—CaI2 und ThI4—SrI2 wurden mit thermoanalytischen und röntgenographischen Methoden erstellt. Als ternäre Phasen existieren nur die 1:1 Verbindungen. AcMX6 Verbindungen (Ac: Th, U; M: Ca, Sr, Ba, Eu, Ge, Sn, Pb; X: Br, I) wurden synthetisiert und strukturell untersucht. Sie treten in Abhängigkeit von der Temperatur bzw. der Ac/M Kombination in 4 Strukturtypen auf. Die Strukturen von γ-ThSnI6 und β-ThSnI6 konnten stellvertretend für eine ganze Reihe isotyper Verbindungen mit Einkristallmethoden aufgeklärt werden.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 381 (1971), S. 57-70 
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Preparation and properties of N(HgCH3)3 are described and the mass spectrum. 1H-nmr spectrum and the vibrational spectrum (IR, RAMAN) were recorded and assigned. In the solid state N(HgCH3)3 belongs to the point group C1, whereas in solution the molecule becomes more symmetric (C3v). On the contrary, the structure of the isoelectronic [O(HgCH3)3]+1 is trigonal planar (D3h). The vibrational spectrum of O(HgCH3)2 has been reinvestigated.
    Notes: Darstellung und Eigenschaften von N(HgCH3)3 werden beschrieben und das Massenspektrum, 1H-Kernresonanzspektrum sowie das Schwingungsspektrum (IR und RAMAN) mitgeteilt und zugeordnet. Während das Amin im festen Zustand die sehr niedrige Molekülsymmetrie C1 aufweist, besitzt es in Lösung trigonalpyramidale Struktur (Symmetrie C3v). Demgegenüber gehört das mit dem Amin isoelektronische [O(HgCH3)3]+-Kation1 (als Azid) auch im kristallinen Zustand zur Punktgruppe D3h. Das Schwingungsspektrum von O(HgCH3)2 wird erneut vermessen und zugeordnet.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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