Excess Electron Localization Sites in Neutral Water Clusters

We present approximate pseudopotential quantum mechanical calculations of the excess electron states of equilibrated neutral water clusters sampled by classical molecular dynamics simulations. The internal energy of the clusters are representative of those present at temperatures of 200 K and 300 K. Correlated electronic structure calculations are used to validate the pseudopotential for this purpose. We find that the neutral clusters support localized, bound excess electron ground states in about 50 % of the configurations for the smallest cluster size studied (n=20), and in almost all configurations for larger clusters (n>66). The state is always exterior to the molecular frame, forming typically a diffuse surface state. Both cluster size and temperature dependence of energetic and structural properties of the clusters and the electron distribution are explored. We show that the stabilization of the electron is strongly correlated with the pre-existing instantaneous dipole moment of the neutral clusters, and its ground state energy is reflected in the electronic radius. The findings are consistent with electron attachment via an initial surface state. The hypothetical spectral dynamics following such attachment is also discussed

Excess Electron Relaxation Dynamics at Water/Air Interfaces

We have performed mixed quantum-classical molecular dynamics simulations of the relaxation of a ground state excess electron at interfaces of different phases of water with air. The investigated systems included ambient water/air, supercooled water/air, Ih ice/air and an amorphous solid water/air interfaces. The present work explores the possible connections of the examined interfacial systems to finite size cluster anions, and the three-dimensional infinite, fully hydrated electron. Localization site analyses indicate that in the absence of nuclear relaxation the electron localizes in a shallow potential trap on the interface in all examined systems in a diffuse, surface-bound (SB) state. With relaxation, the weakly bound electron undergoes an ultrafast localization and stabilization on the surface with the concomitant collapse of its radius. In the case of the ambient liquid interface the electron slowly (on the 10 ps timescale) diffuses into the bulk to form an interior-bound (IB) state. In each other case, the excess electron persists on the interface in surface-bound (SB) states. The relaxation dynamics occur through distinct SB structures which are easily distinguishable by their energetics, geometries, and interactions with the surrounding water bath. The systems exhibiting the most stable SB excess electron states (supercooled water/air and Ih ice/air interfaces) are identified by their characteristic hydrogen-bonding motifs which are found to contain double acceptor type water molecules in the close vicinity of the electron. These surface states correlate reasonably with those extrapolated to infinite size from simulated water cluster anions

Interior- and Surface-Bound Excess Electron States in Large Water Cluster Anions

We present the results of mixed quantum/classical simulations on relaxed thermal nanoscale water cluster anions,(H_2O)^-_n, with n=200, 500, 1000 and 8000. By using initial equilibration with constraints, we investigate stable/metastable negatively charged water clusters with both surface-bound and interior-bound excess electron states. Characterization of these states is performed in terms of geometrical parameters, energetics, and optical absorption spectroscopy of the clusters. The calculations provide data characterizing these states in the gap between previously published calculations, and experiments, on smaller clusters and the limiting cases of either an excess electron in bulk water, or an excess electron at an infinite water/air interface. The present results are in general agreement with previous simulations and provide a consistent picture of the evolution of the physical properties of water cluster anions with size over the entire size range, including results for vertical detachment energies and absorption spectra that would signify their presence. In particular, the difference in size dependence between surface-bound and interior-bound state absorption spectra is dramatic, while for detachment energies the dependence is qualitatively the same

INDICATION OF META-ANTHRACITE BY MAGNETOTELLURICS IN THE KŐSZEG-RECHNITZ PENNINIC WINDOW : A TEST AREA

One of the Penninic Nappes is the Kőszeg-Rechnitz (K-R) tectonic window at the Eastern end of the Eastern Alps. It has a complicated metamorphic history from the Jurassic time. The organic material of the Penninic Ocean was transformed to electrically conductive meta-anthracite. Its amount in the chalcophyllite is estimated by geochemists to 0.2 per cent. Taking this conducting structure as a test area pilot deep magnetotelluric (MT) soundings have been carried out and we determined - the structure of the conductivity anomaly due to 0.2 per cent meta anthracite in the K-R window and its surroundings - the different kinds of MT distortions as lateral (side) effect of the conductor appearing in the crust and mantle - the most probable depth of the conductive asthenosphere at the border of the Pannonian Basin (having extreme shallow asthenosphere). The obtained ~140 km depth is in correlation with value of the asthenospheric map based mainly on seismic data

Hagyományos és megújuló energiaforrások: kihívások és tendenciák

World - wide fossil and renewable energy sources are introduced as contemporary bases of educational tasks concerning energy cautiousness. Having introduced these two sources of energy, further projections are also presented, together with the spatial rearrangement of energy sources and d emands. The paper terminates with effects of global warming on the energy demands as less frequently analysed branch of the energy - climate interaction

The isodiametric problem on the sphere and in the hypebolic space

We prove the isodiametric inequality in the spherical and in the hyperbolic spac

Signatures of a Statistical Computation in the Human Sense of Confidence

Human confidence judgments are thought to originate from metacognitive processes that provide a subjective assessment about one's beliefs. Alternatively, confidence is framed in mathematics as an objective statistical quantity: the probability that a chosen hypothesis is correct. Despite similar terminology, it remains unclear whether the subjective feeling of confidence is related to the objective, statistical computation of confidence. To address this, we collected confidence reports from humans performing perceptual and knowledge-based psychometric decision tasks. We observed two counterintuitive patterns relating confidence to choice and evidence: apparent overconfidence in choices based on uninformative evidence, and decreasing confidence with increasing evidence strength for erroneous choices. We show that these patterns lawfully arise from statistical confidence, and therefore occur even for perfectly calibrated confidence measures. Furthermore, statistical confidence quantitatively accounted for human confidence in our tasks without necessitating heuristic operations. Accordingly, we suggest that the human feeling of confidence originates from a mental computation of statistical confidence