Suche
Anzeige der Dokumente 291-300 von 330
Aufsatz
Realistic many electron coupled channel calculations in heavy ion scattering
(1989)
The time dependent Dirac equation which describes a heavy ion-atom collision system is solved via a set of coupled channel equations with energy eigenvalues and matrix elements which are given by a selfconsistent field many electron calculation. After a brief discussion of the theoretical approximations and the connection of the many particle with the one particle interpretation we discuss first results for the systems F{^8+} - Ne and F{^6+} - Ne. The resulting P(b) curves for the creation of a Ne K-hole are in good ...
Aufsatz
Many electron coupled channel calculations for the system F{^8+} - Ne
(1989)
To describe the time dependence of an atomic collision system the Dirac equation usually is rewritten in a coupled channel equation. We first discuss part of the approximation used in this approach and the connection of the many particle with the one particle interpretation. The coupled channel equations are solved for the system F{^8+} - Ne using static selfconsistent many electron Dirac-Fock-Slater wavefunctions as basis. The resulting P(b) curves for the creation of a Ne K-hole are in reasonable agreement with the ...
Aufsatz
Elastic nuclear scattering at intermediate and relativistic energies
(1990)
The classical scattering cross section of two colliding nuclei at intermediate and relativistic energies is reevaluated. The influence of retardation and magnetic field effects is taken into account. Corrections due to electron screening as well as due to attractive nuclear forces are discussed. This paper represents an addendum to [l].
Aufsatz
Multiple vacancy inclusive probabilities for the scattering system 16 MeV S{^16+} on Ar
(1991)
To evaluate single and double K-shell inclusive charge transfer probabilities in ion-atom collisions we solve the time-dependent Dirac equation. By expanding the timedependent wavefunction in a set of molecular basis states the time-dependent equation reduces to a set of coupled-channel equations. The energy eigenvalues and matrix elements are taken from self-consistent relativistic molecular many-electron Dirac-Fock-Slater calculations. We present many-electron inclusive probabilities for different final configurations ...
Dissertation
Metallische Nanopartikel auf Quarz
(2014-08-20)
This work presents the developement of an chemically stable and easy to produce in situ sensor for fast and reliable detection of polycyclic aromatic hydrocarbons (PAH) in low nanomolar concentrations. Metallic nanoparticles on dielectric substrates werde used for the rst time with surface enhanced Raman spectroscopy (SERS) in combination with shifted excitation Raman difference spectroscopy (SERDS).
The preparation of the metallic nanoparticle ensembles with Volmer-Webergrowth is described first. The nanoparticles ...
Aufsatz
Electronic structure and properties of the group 4, 5 and 6 highest chlorides including elements 104, 105, and 106
(1994)
Results of the Dirac-Slater discrete variational calculations for the group 4, 5, and 6 highest chlorides including elements 104, 105, and 106 have shown that the groups are not identical with respect to trends in the electronic structure and bonding. The charge density distribution data show that notwithstanding the basic increase in covalency within the groups this increase diminishes in going from group 4 to group 6. As a result, E106Cl_6 will be less stable toward thermal decomposition than WCl_6, which is confirmed ...
Aufsatz
The electronic structure of the group 6 oxyanions [MO_4]^2-, where M = Cr, Mo, W, and element 106
(1994)
The electronic structure of the group 6 oxyanions [MO_4]^2-, where M = Cr, Mo, W, and element 106 have been calculated using the Dirac-Slater Discrete Variational method. Results of the calculations show a relative decrease in the metal-oxygen bond strengths for the [E106O_4]^2- ion in the solid state compared to that for the [WO_4]^2- anion. Calculated energies of the electronic charge-transfer transitions are indicative of a strong possible luminescence of [El06O_4]^2- in the blue-violet area. In solutions [El06O_4]^2- ...
Aufsatz
Auger spectroscopy of foil-excited beryllium ions
(Kleinpoppen, H. (Hrsg.), 1976)
We have measured prompt and delayed emission spectra of electrons from foilexcited Be, B^+, and Be^2+ ions at 300 keV. On the basis of recently calculated eigenvalues we identified two lines in the prompt Be^+ spectrum as transitions from 2s^22p and 2s2p^2. The delayed Be spectrum indicates that transitions from highly excited quintet states occur. We propose radiationless deexcitation with one excited spectator electron not involved in the transition.
Dissertation
Protein Folding Simulations: Confinement, External Fields and Sequence Design
(2010-04-08)
The present Thesis looks at the problem of protein folding using Monte Carlo and Langevin simulations, three topics in protein folding have been studied:
1) the effect of confining potential barriers,
2) the effect of a static external field and
3) the design of amino acid sequences which fold in a short time and which have a stable native state (global minimum).
Regarding the first topic, we studied the confinement of a small protein of 16 amino acids known as 1NJ0 (PDB code) which has a beta-sheet ...
Aufsatz
Predicted properties of the superheavy elements. III. Element 115, Eka-Bismuth
(1974)
Element 115 is expected to be in group V-a of the periodic table and have most stable oxidation states of I and III. The oxidation state of I, which plays a minor role in bismuth chemistry, should be a major factor in 115 chemistry. This change will arise because of the large relativistic splitting of the spherically symmetric 7p_l/2 shell from the 7P_3/2 shell. Element 115 will therefore have a single 7p_3/2 electron outside a 7p^2_1/2 closed shell. The magnitude of the first ionization energy and ionic radius suggest ...