First-order interaction energies and the basis set truncation effects

The basis set superposition error is investigated in terms of the first-order symmetry adapted perturbation theory (SAPT). The analysis of the first-order SAPT contribution to the interaction energy reveals the origin of the basis set truncation effects at both the one-electron and many-electron levels of approximation. This helps to formulate the necessary conditions which ensure that the calculated interaction energy is free of the basis set superposition contributions. At the level of the one-electron approximation used for both the interacting system and its subsystems a part of the basis set truncation errors can be eliminated by using what is called the dimer-centred basis set. In order to remove all contributions which arise from the symmetrization of the product of wave functions of the subsystems one needs to redefine their reference states. This means that for the interacting system represented by a single HF determinant, the subsystems must be considered at the level of full CI in the orbital space spanned by all occupied orbitals used to describe the dimer. Then, the interaction energy becomes completely free of the basis set superposition contributions. These general considerations are exemplified by calculations of the first-order SAPT interaction energy in helium and H₂ dimers at different levels of approximation for monomers. Also the convergence of the calculated energies to the complete basis set limit is investigated.     

Growth and comparison of physicochemical properties of pure,Ca and Sr doped NH4Sb3F10 single crystals for electro optic applications

Single crystals of pure, Ca²⁺ and Sr²⁺ doped NH₄Sb₃F₁₀ are grown by slow evaporation technique. The effect of dopants on the growth and physicochemical properties also have been investigated and reported for the first time. The grown crystals are characterized with the aid of single crystal X-ray diffractometry to confirm the crystal structure. EDAX studies are done to confirm the presence of dopants in the crystal lattice. The vibrational frequencies of various group ligands in the crystals have been derived from the Fourier transform infrared (FT-IR) spectrum. From the optical absorption spectrum the band gap energy was calculated and it was found to be 5.76, 6.29 and 6.35 eV for pure, Ca²⁺ and Sr²⁺ doped NH₄Sb₃F₁₀ crystals respectively. Thermal stability of the sample has been analysed using TG-DTA analysis. The activation energy of pure, Ca²⁺ and Sr²⁺ doped NH₄Sb₃F₁₀ crystals were calculated from the dc conductivity measurements and it is found to be 0.2728, 0.2816 and 0.3622 eV Experimental results shows improved physicochemical properties when the dopant is added to the pure material.     

Preparation of a macrocrystalline pressure calibrant SrB4O7:Sm 2+ suitable for the HP-HT powder diffraction

A new simplified synthesis of monocrystalline chips of SrB₄O₇: Sm²⁺ pressure calibrant, well-suited for the diamond anvil cell (DAC) powder diffraction experiments, is proposed. It consists of ordinary solid-state synthesis of fine-grained SrB₄O₇: Sm²⁺ and subsequent annealing near melting temperature. The obtained material was characterized and tested in HP-HT DAC experiment.     

About the synthesis of N-1-substituted 3-aminopyrroles. A comparison

A general method for the preparation of 3-amino-1-methylpyrroles in excellent yields is reported. The key step involves the N-methylation of the nitro derivatives 2 , under phase transfer catalysis conditions.     

Operator geometric stable laws

Operator geometric stable laws are the weak limits of operator normed and centered geometric random sums of independent, identically distributed random vectors. They generalize operator stable laws and geometric stable laws. In this work we characterize operator geometric stable distributions, their divisibility and domains of attraction, and present their application to finance. Operator geometric stable laws are useful for modeling financial portfolios where the cumulative price change vectors are sums of a random number of small random shocks with heavy tails, and each component has a different tail index.     

Hemivariational inequalities for stationary Navier-Stokes equations

In this paper we study a class of inequality problems for the stationary Navier-Stokes type operators related to the model of motion of a viscous incompressible fluid in a bounded domain. The equations are nonlinear Navier-Stokes ones for the velocity and pressure with nonstandard boundary conditions. We assume the nonslip boundary condition together with a Clarke subdifferential relation between the pressure and the normal components of the velocity. The existence and uniqueness of weak solutions to the model are proved by using a surjectivity result for pseudomonotone maps. We also establish a result on the dependence of the solution set with respect to a locally Lipschitz superpotential appearing in the boundary condition.     

Delayed minocycline inhibits ischemia-activated matrix metalloproteinases 2 and 9 after experimental stroke

Background  

Matrix metalloproteinases 2 and 9 (MMP-2 and MMP-9) are increased in the brain after experimental ischemic stroke in rats. These two proteases are involved with the degradation of the basal lamina and loss of stability of the blood brain barrier that occurs after ischemia and that is associated with thrombolytic therapy in ischemic stroke. Minocycline is a lipophilic tetracycline and is neuroprotective in several models of brain injury. Minocycline inhibits inflammation, apoptosis and extracellular matrix degradation. In this study we investigated whether delayed minocycline inhibits brain MMPs activated by ischemia in a model of temporary occlusion in Wistar rats.     

X-ray photoelectron spectroscopy studies on solid xanthates

Two commonly used xanthates, potassium ethyl xanthate (KEX) and sodium isopropyl xanthate (NaiPX) were characterized by comparing their bulk and surface composition. The XPS spectra were recorded using Al K and Mg K excitation and potential sources of contamination were accounted for. Sulfate and carbonate contaminations were identified, both in the bulk and on the surface of the KEX sample. NaiPX contained hydroxyl- and carbonyl-type contaminations. The earlier published XPS spectral data on xanthates were compiled and compared with the results of this work.     

Mixed Norm and Multidimensional Lorentz Spaces

In the last decade, the problem of characterizing the normability of the weighted Lorentz spaces has been completely solved ([16], [7]). However, the question for multidimensional Lorentz spaces is still open. In this paper, we consider weights of product type, and give necessary and sufficient conditions for the Lorentz spaces, defined with respect to the two-dimensional decreasing rearrangement, to be normable. To this end, it is also useful to study the mixed norm Lorentz spaces. Finally, we prove embeddings between all the classical, multidimensional, and mixed norm Lorentz spaces. Research partially supported by KAW 2000.0048 and STINT KU 2002-4025. Research partially supported by Grants MTM2004-02299, 2005SGR00556 and The Swedish Research Council no. 624-2003-571.     

Photoconductance of two-dimensional ballistic microstructures

We calculate the photoconductance of two-dimensional ballistic microstructures subject to a high-frequency electromagnetic field. First, we study a simple quantum point contact. Absorption of photons is due to electronic transitions between different modes. A transition between a propagating and a nonpropagating mode results effectively in a backscattering process, and gives a negative or positive contribution to the current, depending on the gate voltage; the total quantized conductance acquires an additional, quite pronounced step-structure. Then, we demonstrate a new effect where the electron-photon interaction in a structure of slightly more complex geometry plays the same role as impurity scattering does in a “dirty” system. All relevant photons of the external electromagnetic field are coherent and spatial interference effects in electron-photon scattering become possible in spite of the inelastic nature of the collisions. These interference effects can be controlled by the gate voltage or the frequency of the electromagnetic field. As an illustration we calculate the photoconductance of a double point-contact geometry.