Weighted Density Approximation Description of Insulating YH3_3 and LaH3_3

Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density functional framework a substantial insulating gap can be obtained while at the same time retaining structural properties in accord with experimental data. Our WDA band structures agree with those of $GW$ approximation very well, but the calculated band gaps are still 1.0-2.0 eV smaller than experimental findings.Comment: 6 Pages, 3 figure

Atypical presentation of visceral leishmaniasis from non-endemic region

A case of atypical and acute presentation of visceral leishmaniasis from non-endemic region, characterised by exudative pleural effusion and hepatitis is reporte

Shell closure effects studied via cluster decay in heavy nuclei

The effects of shell closure in nuclei via the cluster decay is studied. In this context, we have made use of the Preformed Cluster Model ($PCM$) of Gupta and collaborators based on the Quantum Mechanical Fragmentation Theory. The key point in the cluster radioactivity is that it involves the interplay of close shell effects of parent and daughter. Small half life for a parent indicates shell stabilized daughter and long half life indicates the stability of the parent against the decay. In the cluster decay of trans lead nuclei observed so far, the end product is doubly magic lead or its neighbors. With this in our mind we have extended the idea of cluster radioactivity. We investigated decay of different nuclei where Zirconium is always taken as a daughter nucleus, which is very well known deformed nucleus. The branching ratio of cluster decay and $\alpha$-decay is also studied for various nuclei, leading to magic or almost doubly magic daughter nuclei. The calculated cluster decay half-life are in well agreement with the observed data. First time a possibility of cluster decay in $^{218}U$ nucleus is predicted

Cohesion of BaReH9_9 and BaMnH9_9: Density Functional Calculations and Prediction of (MnH9)2−_9)^{2-} Salts

Density functional calculations are used to calculate the structural and electronic properties of BaReH$_9$ and to analyze the bonding in this compound. The high coordination in BaReH$_9$ is due to bonding between Re 5$d$ states and states of $d$-like symmetry formed from combinations of H $s$ orbitals in the H$_9$ cage. This explains the structure of the material, its short bond lengths and other physical properties, such as the high band gap. We compare with results for hypothetical BaMnH$_9$, which we find to have similar bonding and cohesion to the Re compound. This suggests that it may be possible to synthesize (MnH$_9)^{2-}$ salts. Depending on the particular cation, such salts may have exceptionally high hydrogen contents, in excess of 10 weight

Pulsed radiolysis of model aromatic polymers and epoxy based matrix materials

Models of primary processes leading to deactivation of energy deposited by a pulse of high energy electrons were derived for epoxy matrix materials and polyl-vinyl naphthalene. The basic conclusion is that recombination of initially formed charged states is complete within 1 nanosecond, and subsequent degradation chemistry is controlled by the reactivity of these excited states. Excited states in both systems form complexes with ground state molecules. These excimers or exciplexes have their characteristics emissive and absorptive properties and may decay to form separated pairs of ground state molecules, cross over to the triplet manifold or emit fluorescence. ESR studies and chemical analyses subsequent to pulse radiolysis were performed in order to estimate bond cleavage probabilities and net reaction rates. The energy deactivation models which were proposed to interpret these data have led to the development of radiation stabilization criteria for these systems