Theory for Optical Absorption in Small Clusters: Dependence on Atomic Structure and Cluster Size

We present a theory which permits for the first time a detailed analysis of the dependence of the absorption spectrum on atomic structure and cluster size. Thus, we determine the development of the collective excitations in small clusters and show that their broadening depends sensitively on the tomic structure, in particular at the surface. Results for Hg_n^+ clusters show that the plasmon energy is close to its jellium value in the case of spherical-like structures, but is in general between w_p/ \wurzel{3} and w_p/ \wurzel{2} for compact clusters. A particular success of our theory is the identification of the excitations contributing to the absorption peaks.

Analysis of the electronic structure, hyperfine structure, and volume isotope shifts in the low lying states of BA I and BA II

Relativistic multi-configuration Dirac Fock (MCDF) wavefunctions coupled to good angular momentum J have been calculated for low lying states of Ba I and Ba II. These wavefunctions are compared with semiempirical ones derived from experimental atomic energy levels. It is found that significantly better agreement is obtained when close configurations are included in the MCDF wavefunctions. Calculations of the electronic part of the field isotope shift lead to very good agreement with electronic factors derived from experimental data. Furthermore, the slopes of the lines in a King plot analysis of many of the optical lines are predicted accurately by these calculations. However, the MCDF wavefunctions seem not to be of sufficient accuracy to give agreement with the experimental magnetic dipole and electric quadrupole hyperfine structure constants.

Electronic structure and properties of the group 4, 5 and 6 highest chlorides including elements 104, 105, and 106

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 by an estimated low E106-Cl bond energy. \delta H_form equal to -90.3 ± 6 kcal/rnol is obtained for E106Cl_6 in the gas phase, which is indicative of a very low stability of this compound. The stability of the maximum oxidation state is shown to decrease in the direction E104(+4) > E105(+5) > E106(+6).

Hyperfine structure and isotopic shift of the n^2 P_J levels (n = 7-10) of ^203,205 TI measured by Doppler-free two-photon spectroscopy

Using Doppler-free two-photon absorption spectroscopy, we have measured hyperfine splitting constants as well as isotopic level shifts of the 6s^2 np ^2 P_l/2,3/2 states in (n=7-10) in ^203 TI and ^205 TI. Calculations for hyperfine constants and electron density at the nucleus have been performed by the Dirac-Fock method. The experimental results are compared with these calculations as well as with the predictions of the semiempirical theory.

BibSonomy: a social bookmark and publication sharing system

Social bookmark tools are rapidly emerging on the Web. In such systems users are setting up lightweight conceptual structures called folksonomies. The reason for their immediate success is the fact that no specific skills are needed for participating. In this paper we specify a formal model for folksonomies and briefly describe our own system BibSonomy, which allows for sharing both bookmarks and publication references in a kind of personal library.

3D Simultaneous Inversion for Seismic Structure and Local Hypocenters in Germany under Consideration of Seismic Anisotropy in the Upper Mantel

The main task of this work has been to investigate the effects of anisotropy onto the propagation of seismic waves along the Upper Mantle below Germany and adjacent areas. Refraction- and reflexion seismic experiments proved the existence of Upper Mantle anisotropy and its influence onto the propagation of Pn-waves. By the 3D tomographic investigations that have been done here for the crust and the upper mantle, considering the influence of anisotropy, a gap for the investigations in Europe has been closed. These investigations have been done with the SSH-Inversionprogram of Prof. Dr. M. Koch, which is able to compute simultaneously the seismic structure and hypocenters. For the investigation, a dataset has been available with recordings between the years 1975 to 2003 with a total of 60249 P- and 54212 S-phase records of 10028 seismic events. At the beginning, a precise analysis of the residuals (RES, the difference between calculated and observed arrivaltime) has been done which confirmed the existence of anisotropy for Pn-phases. The recognized sinusoidal distribution has been compensated by an extension of the SSH-program by an ellipse with a slow and rectangular fast axis with azimuth to correct the Pn-velocities. The azimuth of the fast axis has been fixed by the application of the simultaneous inversion at 25° - 27° with a variation of the velocities at +- 2.5 about an average value at 8 km/s. This new value differs from the old one at 35°, recognized in the initial residual analysis. This depends on the new computed hypocenters together with the structure. The application of the elliptical correction has resulted in a better fit of the vertical layered 1D-Model, compared to the results of preceding seismological experiments and 1D and 2D investigations. The optimal result of the 1D-inversion has been used as initial starting model for the 3D-inversions to compute the three dimensional picture of the seismic structure of the Crust and Upper Mantle. The simultaneous inversion has showed an optimization of the relocalization of the hypocenters and the reconstruction of the seismic structure in comparison to the geology and tectonic, as described by other investigations. The investigations for the seismic structure and the relocalization have been confirmed by several different tests. First, synthetic traveltime data are computed with an anisotropic variation and inverted with and without anisotropic correction. Further, tests with randomly disturbed hypocenters and traveltime data have been proceeded to verify the influence of the initial values onto the relocalization accuracy and onto the seismic structure and to test for a further improvement by the application of the anisotropic correction. Finally, the results of the work have been applied onto the Waldkirch earthquake in 2004 to compare the isotropic and the anisotropic relocalization with the initial optimal one to verify whether there is some improvement.

Theoretical study of magnetism, structure and chemical order in transition-metal alloy clusters

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 potential-energy surface in order to identify all the relevant energetically low-lying magnetic isomers. In this thesis the sampling of the potential-energy surface has been performed by employing the state-of-the-art spin-polarized density-functional theory in combination with graph theory and the basin-hopping global optimization techniques. This combination is vital for a quantitative analysis of the quantum mechanical energetics. The first approach, i.e., spin-polarized density-functional theory together with the graph theory method, is applied to study the Fe$_m$Rh$_n$ and Co$_m$Pd$_n$ clusters having $N = m+n \leq 8$ atoms. We carried out a thorough and systematic sampling of the potential-energy surface by taking into account all possible initial cluster topologies, all different distributions of the two kinds of atoms within the cluster, the entire concentration range between the pure limits, and different initial magnetic configurations such as ferro- and anti-ferromagnetic coupling. The remarkable magnetic properties shown by FeRh and CoPd nanoclusters are attributed to the extremely reduced coordination number together with the charge transfer from 3$d$ to 4$d$ elements. The second approach, i.e., spin-polarized density-functional theory together with the basin-hopping method is applied to study the small Fe$_6$, Fe$_3$Rh$_3$ and Rh$_6$ and the larger Fe$_{13}$, Fe$_6$Rh$_7$ and Rh$_{13}$ clusters as illustrative benchmark systems. This method is able to identify the true ground-state structures of Fe$_6$ and Fe$_3$Rh$_3$ which were not obtained by using the first approach. However, both approaches predict a similar cluster for the ground-state of Rh$_6$. Moreover, the computational time taken by this approach is found to be significantly lower than the first approach. The ground-state structure of Fe$_{13}$ cluster is found to be an icosahedral structure, whereas Rh$_{13}$ and Fe$_6$Rh$_7$ isomers relax into cage-like and layered-like structures, respectively. All the clusters display a remarkable variety of structural and magnetic behaviors. It is observed that the isomers having similar shape with small distortion with respect to each other can exhibit quite different magnetic moments. This has been interpreted as a probable artifact of spin-rotational symmetry breaking introduced by the spin-polarized GGA. The possibility of combining the spin-polarized density-functional theory with some other global optimization techniques such as minima-hopping method could be the next step in this direction. This combination is expected to be an ideal sampling approach having the advantage of avoiding efficiently the search over irrelevant regions of the potential energy surface.

Rural households’ social capital and welfare: A case study of Msinga, KwaZulu-Natal, South Africa

In a household or nations production system, social capital has been recognized as an input having major implications for project design as well as policy development. Using a structured questionnaire, household level data was obtained from a representative sample of 300 rural households in Msinga, KwaZulu-Natal. This study employed the conventional household economic behaviour model under constrained utility maximisation to examine the effect of social capital on the welfare of household, testing the hypothesis that the possession of social capital improves household welfare. The result shows that social capital endowments have a statistically significant positive effect on household welfare, in addition to the some household’s demographic and socio-economic characteristics. The study concluded that, access to social capital among other factors, is very crucial for improved rural household welfare and poverty reduction. It is therefore important for government to have knowledge of existing social groups and networks as this will improve the effectiveness of the present strategies aimed at reducing poverty.

Social Inequality and Social Policy outside the OECD

Almost all Latin American countries are still marked by extreme forms of social inequality – and to an extent, this seems to be the case regardless of national differences in the economic development model or the strength of democracy and the welfare state. Recent research highlights the fact that the heterogeneous labour markets in the region are a key source of inequality. At the same time, there is a strengthening of ‘exclusive’ social policy, which is located at the fault lines of the labour market and is constantly (re-)producing market-mediated disparities. In the last three decades, this type of social policy has even enjoyed democratic legitimacy. These dynamics challenge many of the assumptions guiding social policy and democratic theory, which often attempt to account for the specificities of the region by highlighting the purported flaws of certain policies. We suggest taking a different perspective: social policy in Latin American should not be grasped as a deficient or flawed type of social policy, but as a very successful relation of political domination. ‘Relational social analysis’ locates social policy in the ‘tension zone’ constituted by the requirements of economic reproduction, demands for democratic legitimacy and the relative autonomy of the state. From this vantage point, we will make the relation of domination in question accessible for empirical research. It seems particularly useful for this purpose to examine the recent shifts in the Latin American labour markets, which have undergone numerous reforms. We will examine which mechanisms, institutions and constellations of actors block or activate the potentials of redistribution inherent in such processes of political reform. This will enable us to explore the socio-political field of forces that has been perpetuating the social inequalities in Latin America for generations.

Influencia social y uso del preservativo en la prevención de la transmisión heterosexual del VIH = Social influence and condom use for VIH heterosexual transmission prevention

Se revisan diferentes formas en que la influencia social puede incidir sobre los comportamientos heterosexuales de prevención de la transmisión del VIH de los jóvenes y se presentan los resultados de algunos trabajos de las autoras, así como de otros investigadores, en que se analizan dichas relaciones. Se concluye resaltando: 1) la utilidad clínica de la evaluación de las expectativas de autoeficacia para poder intervenir específicamente en aquellas áreas en que los jóvenes se perciban con menores capacidades para ser preventivos, 2) la relación observada entre el uso de preservativo autoinformado y la creencia en su aceptación por parte de los referentes sociales más cercanos y 3) la conveniencia de que los jóvenes posean suficientes habilidades de comunicación que les permitan negociar con éxito el uso del preservativo y les ayuden a compensar posibles influencias sociales en contra de su empleo

Teams make it work : How team work engagement mediates between social resources and performance in teams

Resumen tomado de la publicaci??n

Achievement goals, social goals, and motivational regulations in physical education settings

Resumen tomado de la publicaci??n

Social Networks and Small World phenomena

Social Networking tools like Facebook yield recognisable small world phenomena, that is particular kinds of social graphs that facilitate particular kinds of interaction and information exchange.