Theory for the optical properties of small Hg_n clusters

The static and dynamical polarizabilities of the Hg-dimer are calculated by using a Hubbard Hamiltonian to describe the electronic structure. The Hamiltonian is diagonalized exactly within a subspace of second-quantized electronic states from which only multiply ionized atomic configurations have been excluded. With this approximation we can describe the most important electronic transitions including the effect of charge fluctuations. We analyze the polarizability as a function of the intraatomic Coulomb interaction which represents the repulsion between electrons. We obtain that this interaction results in strong electronic correlations in the excited states and increases the first excitation energy of the dimer by 0.8 eV in comparison to a calculation which neglects correlations, resulting in a better agreement with the experiment.

Femtosecond dynamics of molecules and clusters

The real-time dynamics of multiphoton ionization and fragmentation of molecules - Na_2 , Na_3 - and clusters - Na_n, Hg_n - has been studied in molecular beam experiments employing ion and electron spectroscopy together with femtosecond pump-probe techniques. Experiments with Na_2 and Na_3 reveal unexpected features of the dynamics of the absorption of several photons as seen in the one- and three dimensional vibrational wave packet motion in different potential surfaces and in high laser fields. Cluster size dependent studies of physical properties such as absorption resonances, lifetimes and decay channels have been performed using tunable femtosecond light pulses in resonance enhanced multiphoton ionization (REMPI) of the cluster size under investigation. This method failed in ns-laser experiments due to the ultrafast decay of the studied cluster. For Na_n, cluster we find that for cluster sizes n \le 21 molecular excitations and properties prevail over collective excitations of plasmon-like resonances. In the case of Hg_n cluster prompt formation of singly and doubly charged cluster are observed up to n \approx 60. The transient multiphoton ionization spectra show a 'short' time wave packet dynamics, which is identical for singly and doubly charged mercury clusters while the 'long' time fragmentation dynamics is different.

Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)

A study was conducted on the methods of basis set superposition error (BSSE)-free geometry optimization and frequency calculations in clusters larger than a dimer. In particular, three different counterpoise schemes were critically examined. It was shown that the counterpoise-corrected supermolecule energy can be easily obtained in all the cases by using the many-body partitioning of energy

Relationships between lightning and properties of convective cloud clusters

Satellite observations of convective system properties and lightning flash rate are used to investigate the ability of potential lightning parameterizations to capture both the dominant land-ocean contrast in lightning occurrence and regional differences between Africa, the Amazon and the islands of the maritime continent. As found in previous studies, the radar storm height is tightly correlated with the lightning flash rate. A roughly second order power-law fit to the mean radar echo top height above the 0C isotherm is shown to capture both regional and land-ocean contrasts in lightning occurrence and flash rate using a single set of parameters. Recent developments should soon make it possible to implement a parameterization of this kind in global models. Parameterizations based on cloud top height, convective rain rate and convective rain fraction all require the use of separate fits over land and ocean and fail to capture observed differences between continental regions.

Examining the large-scale spatial coherence of European drought using regional indicators of precipitation and streamflow deficit

Droughts tend to evolve slowly and affect large areas simultaneously, which suggests that improved understanding of spatial coherence of drought would enable better mitigation of drought impacts through enhanced monitoring and forecasting strategies. This study employs an up-to-date dataset of over 500 river flow time series from 11 European countries, along with a gridded precipitation dataset, to examine the spatial coherence of drought in Europe using regional indicators of precipitation and streamflow deficit. The drought indicators were generated for 24 homogeneous regions and, for selected regions, historical drought characteristics were corroborated with previous work. The spatial coherence of drought characteristics was then examined at a European scale. Historical droughts generally have distinctive signatures in their spatio-temporal development, so there was limited scope for using the evolution of historical events to inform forecasting. Rather, relationships were explored in time series of drought indicators between regions. Correlations were generally low, but multivariate analyses revealed broad continental-scale patterns, which appear to be related to large-scale atmospheric circulation indices (in particular, the North Atlantic Oscillation and the East Atlantic West Russia pattern). A novel methodology for forecasting was developed (and demonstrated with reference to the United Kingdom), which predicts drought from drought i.e. uses spatial coherence of drought to facilitate early warning of drought in a target region, from drought which is developing elsewhere in Europe.Whilst the skill of the methodology is relatively modest at present, this approach presents a potential new avenue for forecasting, which offers significant advantages in that it allows prediction for all seasons, and also shows some potential for forecasting the termination of drought conditions.

Hybrid materials through linkage of chalcogenide tetrahedral clusters

Tetrahedral chalcogenide clusters, with their well-defined molecular structures and interesting properties, are attractive building blocks for hybrid materials, in which porosity may be integrated with electronic or optical properties. Linkage of tetrahedral clusters often occurs through bridging chalcogenolate ligands, and results in extended structures of inorganic connectivity. However, linkage of tetrahedral clusters via organic ligands is also possible and a number of coordination polymers have already been reported. Recent advances on the synthesis and crystal structures of extended hybrid structures based on tetrahedral clusters are described here.

Occurrence of wide-band tracheids in Cactaceae: wood variation during Pilosocereus auriasetus development

Studies of wide-band tracheids (WBTs) have aroused the interest of researchers who have searched to understand their origin, function, and phylogenetic implications. The present research has the objective of studying the distribution of WBTs, together with anatomic aspects of vegetative organs in different stages of Pilosocereus aurisetus, in order to understand the occurrence of WBTs in columnar cacti. Transverse and longitudinal sections of the stem (apex, middle, and base) and the root were made. The epidermis was present in the photosynthetic stem, but was substituted by periderm which was already well established in the root. The differentiation of the cortex is visible in the middle of the stem, becoming homogeneous in the base. WBTs were observed in the base and middle of young stems (WBT monomorphic wood); common in stems of globular cacti. However, WBTs/ fibrous dimorphic wood was observed in the base of adult stems, a result of the cambial activity producing vessel elements and fibers. This wood polymorphism of the Cactaceae can be interpreted as cambial variation, a common character of Caryophyllales. Due to the small size of the plant, the presence of WBTs in the young stem may be related to water retention necessary for its development, rather than to physical support of the plant.

Hyperfine and magnetic properties of Fe-Cu clusters and Fe precipitates embedded in a Cu matrix

Using the first-principles real-space linear muffin-tin orbital method within the atomic sphere approximation (RS-LMTO-ASA) we study hyperfine and local magnetic properties of substituted pure Fe and Fe-Cu clusters in an fcc Cu matrix. Spin and orbital contributions to magnetic moments, hyperfine fields and the Mossbauer isomer shifts at the Fe sites in Fe precipitates and Fe-Cu alloy clusters of sizes up to 60 Fe atoms embedded in the Cu matrix are calculated and the influence of the local environment on these properties is discussed.

Speculative bubbles and contagion: analysis of volatility's clusters during the DotCom bubble based on the dynamic conditional correlation model

Reviewing the de nition and measurement of speculative bubbles in context of contagion, this paper analyses the DotCom bubble in American and European equity markets using the dynamic conditional correlation (DCC) model proposed by (Engle and Sheppard 2001) as on one hand as an econometrics explanation and on the other hand the behavioral nance as an psychological explanation. Contagion is de ned in this context as the statistical break in the computed DCCs as measured by the shifts in their means and medians. Even it is astonishing, that the contagion is lower during price bubbles, the main nding indicates the presence of contagion in the di¤erent indices among those two continents and proves the presence of structural changes during nancial crisis

Order-disorder degree of self-assembled clusters: Influence on photoluminescence emission and morphology of BaxSr1-xTiO3 nanocrystals

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Evolutionary dynamics of rRNA gene clusters in cichlid fish

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A discrete finite-dimensional phase space approach for the description of Fe8 magnetic clusters: Wigner and Husimi functions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)