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Aufsatz
Quadrupole moments of radium isotopes from the 7p^2P_3/2 hyperfine structure in Ra II
(1989)
The hyperfine structure and isotope shift of ^{221- 226}Ra and ^{212, 214}Ra have been measured in the ionic (Ra 11) transition 7s^2 S_{1/2} - 7p ^2 P_{3/2} (\lamda = 381.4 nm). The method of on-line collinear fast-beam laser spectroscopy has been applied using frequency-doubling of cw dye laser radiation in an external ring cavity. The magnetic hyperfine fields are compared with semi-empirical and ab initio calculations. The analysis of the quadrupole splitting by the same method yields the following, improved values ...
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
Solution of the Hartree-Fock-Slater equations for diatomic molecules by the finite-element method
(1988)
We present the finite-element method in its application to solving quantum-mechanical problems for diatomic molecules. Results for Hartree-Fock calculations of H_2 and Hartree-Fock-Slater calculations for molecules like N_2 and CO are presented. The accuracy achieved with fewer than 5000 grid points for the total energies of these systems is 10^-8 a.u., which is about two orders of magnitude better than the accuracy of any other available 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.
Dissertation
Vektorielle Quantenkontrolle an Molekülen mit Hilfe von maßgeschneiderten Femtosekundenlaserpulsen
(2008-08-07)
Diese Arbeit befasst sich mit zwei Aspekten der kohärenten Quantenkontrolle, die sich aus der räumlichen Struktur von Molekülen und der daraus folgenden Vektoreigenschaft der Laser-Molekül-Wechselwirkung ergeben.
Im ersten Teil der vorliegenden Arbeit wird zum ersten Mal experimentell gezeigt, dass es möglich ist, den vektoriellen Charakter der Licht-Molekül-Wechselwirkung gezielt zu einer besseren Kontrolle der Moleküldynamik auszunutzen. Dazu wurde in einem Molekularstrahlexperiment die Multi-Photonen-Ionisation ...
Dissertation
Preparation and applications of periodical gold nanoparticle arrays
(2009-07-14)
Diese Arbeit beschäftigt sich mit der Herstellung und Anwendungen von periodischen Goldnanopartikel-Arrays (PPAs), die mit Hilfe von Nanosphären-Lithografie hergestellt wurden. In Abhängigkeit der verwendeten Nanosphären-Größe wurden dabei entweder kleine dreieckige Nanopartikel (NP) (bei Verwendung von Nanosphären mit einem Durchmesser von 330 nm) oder große dreieckige NPD sowie leicht gestreckte NP (bei Verwendung von Nanosphären mit einem Durchmesser von 1390 nm) hergestellt. Die Charakterisierung der PPAs erfolgte ...
Dissertation
Magnetic interactions between transition metal impurities and clusters mediated by low-dimensional metallic hosts: A first principles theoretical investigation
(2015-03-31)
The magnetic properties and interactions between transition metal (TM) impurities and clusters in low-dimensional metallic hosts are studied using a first principles theoretical method. In the first part of this work, the effect of magnetic order in 3d-5d systems is addressed from the perspective of its influence on the enhancement of the magnetic anisotropy energy (MAE). In the second part, the possibility of using external electric fields (EFs) to control the magnetic properties and interactions between nanoparticles ...
Dissertation
Theoretical study of magnetism, structure and chemical order in transition-metal alloy clusters
(2012-02-27)
Research on transition-metal nanoalloy clusters composed of a few atoms is fascinating by their unusual properties due to the interplay among the structure, chemical order and magnetism. Such nanoalloy clusters, can be used to construct nanometer devices for technological applications by manipulating their remarkable magnetic, chemical and optical properties. Determining the nanoscopic features exhibited by the magnetic alloy clusters signifies the need for a systematic global and local exploration of their ...
Aufsatz
Computation of relativistic symmetry orbitals for finite double point groups
(1989)
A program is presented for the construction of relativistic symmetry-adapted molecular basis functions. It is applicable to 36 finite double point groups. The algorithm, based on the projection operator method, automatically generates linearly independent basis sets. Time reversal invariance is included in the program, leading to additional selection rules in the non-relativistic limit.
Aufsatz
Relativistic molecular calculations of superheavy molecules
(1979)
Relativistic molecular calculations within the Dirac-Slater scheme have been used in a study of the electronic structure of 6d-metal superheavy hexafluorides. The theoretical results are compared with calculations and measurements of the homolog 4d- and 5d-metal hexafluorides. Large spin-orbit splitting dominates the electronic structure and even has the same order of magnitude as the crystal-field splitting for the valence electrons for the superheavy molecules. Ionization energies have been calculated using a ...