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Aufsatz
Slave-boson approach to the size-dependent transition from van der Waals to covalent bonding in Hg_n clusters
(1994)
We use a microscopic theory to describe the dynamics of the valence electrons in divalent-metal clusters. The theory is based on a many-body model Harniltonian H which takes into account, on the same electronic level, the van der Waals and the covalent bonding. In order to study the ground-state properties of H we have developed an extended slave-boson method. We have studied the bonding character and the degree of electronic delocalization in Hg_n clusters as a function of cluster size. Results show that, for ...
Aufsatz
Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method
(1990)
The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for ...
Dissertation
Mechanische Materialeigenschaften von Polymerwerkstoffen am Beispiel Polyamid 6.6
(1997-02)
Ziel dieser Arbeit ist die Identifikation der makroskopischen phänomenologischen mechanischen Materialeigenschaften des Polymerwerkstoffs Polyamid 6.6 bei Raumtemperatur und Raumfeuchtigkeit (ca. 23°C und 50% rel. Luftfeuchtigkeit). Dabei handelt es sich um einen kommerziell erworbenen teilkristallinen Thermoplast.
Identifikation von Materialeigenschaften bedeutet in diesem Fall, das gemessene Materialverhalten durch mathematische Modelle wiederzugeben. Zur Identifikation der Materialeigenschaften werden zunächst ...
Aufsatz
Relativistic effects in physics and chemistry of element 105. [Part] II.
(American Institute of Physics, 1992)
Relativistic self-consistent charge Dirac-Slater discrete variational method calculations have been done for the series of molecules MBr_5, where M = Nb, Ta, Pa, and element 105, Ha. The electronic structure data show that the trends within the group 5 pentabromides resemble those for the corresponding pentaclorides with the latter being more ionic. Estimation of the volatility of group 5 bromides has been done on the basis of the molecular orbital calculations. According to the results of the theoretical interpretation ...
Aufsatz
The electronic structure of anionic halide complexes of element 105 in aqueous solutions and their extraction by aliphatic amines
(1994)
To study the complex formation of group 5 elements (Nb, Ta, Ha, and pseudoanalog Pa) in aqueous HCI solutions of medium and high concentrations the electronic structures of anionic complexes of these elements [MCl_6]^-, [MOCl_4]^-, [M(OH)-2 Cl_4]^-, and [MOCl_5]^2- have been calculated using the relativistic Dirac-Slater Discrete-Variational Method. The charge density distribution analysis has shown that tantalum occupies a specific position in the group and has the highest tendency to form the pure halide complex, ...
Aufsatz
Redox reactions of group 5 elements, including element 105, in aqueous solutions
(1992)
Standard redox potentials E^0(M^z+x/M^z+) in acidic solutions for group 5 elements including element 105 (Ha) and the actinide, Pa, have been estimated on the basis of the ionization potentials calculated via the multiconfiguration Dirac-Fock method. Stability of the pentavalent state was shown to increase along the group from V to Ha, while that of the tetra- and trivalent states decreases in this direction. Our estimates have shown no extra stability of the trivalent state of hahnium. Element 105 should form ...
Aufsatz
Thermodynamic functions of element 105 in neutral and ionized states
(1994)
The basic thermodynamic functions, the entropy, free energy, and enthalpy, for element 105 (hahnium) in electronic configurations d^3 s^2, d^3 sp, and d^4s^1 and for its +5 ionized state (5f^14) have been calculated as a function of temperature. The data are based on the results of the calculations of the corresponding electronic states of element 105 using the multiconfiguration Dirac-Fock method.
Aufsatz
Influence of occupation number of single particle levels on K - K charge transfer in collisions of 90 keV - Ne{^9+} on Ne
(1991)
The influence of the occupation of the single particle levels on the impact parameter dependent K - K charge transfer occuring in collisions of 90 keV Ne{^9+} on Ne was studied using coupled channel calculations. The energy eigenvalues and matrixelements for the single particle levels were taken from ab initio self consistent MO-LCAO-DIRAC-FOCK-SLATER calculations with occupation numbers corresponding to the single particle amplitudes given by the coupled channel calculations.
Aufsatz
Der Arbeitsplatz Gefängnis
(1997)
Die Besonderheiten des Arbeitsplatzes Gefängnis werden auf dem Hintergrund einer Institutionsanalyse dieser totalen Institution betrachtet. Die gesellschaftliche Funktion des Gefängnisses, die Rolle der Bediensteten und die Spezifik des Klientels werden zum tieferen Verständnis der Problematik dieses psychosozialen Arbeitsfeldes dargestellt. Die Funktion und die Besonderheiten der Übertragungen von Bediensteten, Gefangenen und der Gesellschaft als Ganzes auf die Institution Gefängnis werden beleuchtet, um für ...
Aufsatz
Einige Ergebnisse von vergleichenden Untersuchungen in England und Deutschland zum Lehren und Lernen von Mathematik in Realitätsbezügen
(1993)
In der Arbeit werden einige Resultate von vergleichenden empirischen Untersuchungen zu unterschiedlichen Konzeptionen eines realitätsbezogenen Mathematikunterrichts, wie sie in England und Deutschland häufig vertreten werden, dargestellt. Bei diesen Untersuchungen werden in verschiedenen Fallstudien, die u.a. auch strukturelle Unterschiede zwischen den Bildungssystemen in England und Deutschland und den zugrundeliegenden Erziehungsphilosophien berücksichtigen, Auswirkungen dieser Konzeptionen auf die Einstellung der ...