Resonating valence bond mechanism of the H2 dissociation on Pd surface

Resonating valence bond theory combined with DFT calculations permit to build a simple model for the dissociation of H₂ on palladium surface. Based on analysis of the electron transfer and total energy for different geometries of the Pd₂–H₂ and Pd₅–H₂ systems it is found that the predissociative state corresponds to a tilted molecule adsorbed on the surface.     

On the definition of the excess permittivity of a fluid mixture. II

In a previous work, an ideal fluid mixture is assumed to be a homogeneous linear and isotropic system that verifies the following conditions: (I) no interaction between molecules, (II) point-like molecules and (III) under fixed temperature and pressure conditions the number of molecules per unit volume is the same for both the individual components and the mixture. It was shown that for such ideal mixture the permittivity is the sum of the individual permittivities weighted with the mole fractions of the components.In this work it is shown that independently of the latter assumption the permittivity of the system can be expressed as the sum of the individual permittivities weighted with the volume fractions of the components.     

An Interactive Method for 0-1 Multiobjective Problems Using Simulated Annealing and Tabu Search

This paper presents an interactive method for solving general 0-1 multiobjective linear programs using Simulated Annealing and Tabu Search. The interactive protocol with the decision maker is based on the specification of reservation levels for the objective function values. These reservation levels narrow the scope of the search in each interaction in order to identify regions of major interest to the decision maker. Metaheuristic approaches are used to generate potentially nondominated solutions in the computational phases. Generic versions of Simulated Annealing and Tabu Search for 0-1 single objective linear problems were developed which include a general routine for repairing unfeasible solutions. This routine improves significantly the results of single objective problems and, consequently, the quality of the potentially nondominated solutions generated for the multiobjective problems. Computational results and examples are presented.     

A method for the resolution of the Jacobi equation <Emphasis Type="Italic">Y</Emphasis>″ + <Emphasis Type="Italic">RY</Emphasis> = 0 on the manifold <Emphasis Type="Italic">Sp</Emphasis>(2)/<Emphasis Type="Italic">SU</Emphasis>(2)

In this paper a method for the resolution of the differential equation of the Jacobi vector fields in the manifold V ₁ = Sp(2)/SU(2) is exposed. These results are applied to determine areas and volumes of geodesic spheres and balls. Work partially supported by DGI (Spain) and FEDER Projects MTM 2004-06015-C02-01 and MTM 2007-65852 (first author) and by Research Project PGIDIT05PXIB16601PR (second author). Authors’ addresses: A. M. Naveira, Departamento de Geometría y Topología. Facultad de Matemáticas, Avda. Andrés Estellés, N1, 46100 – Burjassot, Valencia, Spain; A. D. Tarrío Tobar, E. U. Arquitectura Técnica, Campus A Zapateira. Universidad de A Coru?a, 15192 – A Coru?a, Spain     

Two Micromechanical Models in Acoustoelasticity: a Comparative Study

Herein we derive, under the micromechanical model we proposed earlier, Man and Paroni [14], a complete set of formulae for the twelve material constants in the acoustoelastic constitutive equation for orthorhombic aggregates of cubic crystallites. We present also a second model and compare its predictions on the material constants with those of the first model. Both these models lead to constitutive equations which are indifferent to rotation of reference placement. This allows us to appeal to a new representation theorem (Paroni and Man [15]), which greatly facilitates our derivation of the formulae for the material constants. The second model introduced in this paper is intimately related to some previous averaging theories in the literature. We explain why and in what sense our second model could be taken as a generalization of its predecessors.     

Markovian approximation in foreign exchange markets

In this paper, using the exit-time statistic, we study the structure of the price variations for the high-frequency data set of the bid–ask Deutschemark/US dollar exchange rate quotes registered by the inter-bank Reuters network over the period October 1, 1992 to September 30, 1993. Having rejected random-walk models for the returns, we propose a Markovian model which reproduce the available information of the financial series. Besides the usual correlation analysis we have verified the validity of this model by means of other tools all inspired by information theory. These techniques are not only severe tests of the approximation but also evidence of some aspects of the data series which have a clear financial relevance.     

Correlations between microstructure of plasma-modified gold nanoclusters and their optical properties

Gold nanoclusters with diameters up to 50 nm were grown in sandwich structures consisting in 15 nm of plasma deposited silicon nitride, 1 nm of gold grown by sputtering and 15 nm of plasma deposited silicon nitride (SiN/Au/SiN). Previous to the last step, ammonia plasma treatments of the gold surface were carried out with time as the main variable. The resulting structures were analyzed by high resolution transmission electron microscopy and spectroscopic ellipsometry. As a result of plasma treatments, island-like structures of as-grown gold clusters evolve to near spherical-shape features with decreasing diameter as the plasma treatment time rises. Ellipsometric spectra were modeled based on the Bruggeman effective medium approximation and the influence of size and shape of nanoparticles on the optical properties were calculated.     

Electromagnetic properties of theZ boson

Direct (nonresonant) 3-body decays of charmed mesons are calculated in chiral perturbation theory. The magnitudes of the 20 and 84 representations of the effective chiralSU(4)×SU(4) Lagrangian are determined from the measured 2-bodyD→Kπ rate. For decay modes which do not contain nonspectator contributions, the agreement of theoretical predictions with the data is satisfactory. Nevertheless, the large discrepancy between theory and experiment for decays which can proceed through theW-exchange orW-annihilation might imply the importance of nonperturbative corrections to the nonspectator diagram and the existence of final-state interactions.     

Hyperfine interactions and lattice distortion of the F center in KCl, NaCl and LiCl crystals

Detailed embedded-cluster quantum-chemistry (ROHF, UHF and UMP2) calculations of hyperfine interactions for the F center in KCl, NaCl and LiCl are presented. Our values for the isotropic hyperfine interaction show a good general agreement with experiments. We show that a careful treatment of the lattice environment, local lattice distortion, spin polarization and correlation are important for this good agreement.