Even-tempered Slater-type orbitals revisited: from hydrogen to krypton

Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a very large (close to complete) basis set.     

Fluorimetric determination of aluminium in water by sequential injection through column extraction

A fluorimetric procedure for the determination of aluminium with matrix removal in drinking water is proposed. The system is based both on the solid phase extraction of aluminium on a new chelating resin (XAD-4 modified by grafting salicylic acid) and the fluorimetric detection of a complex formed between 8-hydroxyquinoline-5-sulfonic acid (HQS) and Al(III), after elution of the resin by hydrochloric acid. The sorption and elution of aluminium were studied in both competitive and non-competitive conditions, varying pH, flow-rates, volume and concentration of reagents, as well as time contact. The optimised procedure allows determination of Al³⁺ at the sub-ppb level (LOD: 0.2 g L^–1 for 1 ml of sample) within a working range of 0.2–500 g L^–1. The analytical procedure was successfully employed for the determination of aluminium in drinking water during and after flocculation/coagulation treatment processes.     

A <Emphasis Type="Italic">QR</Emphasis>–method for computing the singular values via semiseparable matrices

Summary. The standard procedure to compute the singular value decomposition of a dense matrix, first reduces it into a bidiagonal one by means of orthogonal transformations. Once the bidiagonal matrix has been computed, the QR–method is applied to reduce the latter matrix into a diagonal one. In this paper we propose a new method for computing the singular value decomposition of a real matrix. In a first phase, an algorithm for reducing the matrix A into an upper triangular semiseparable matrix by means of orthogonal transformations is described. A remarkable feature of this phase is that, depending on the distribution of the singular values, after few steps of the reduction, the largest singular values are already computed with a precision depending on the gaps between the singular values. An implicit QR–method for upper triangular semiseparable matrices is derived and applied to the latter matrix for computing its singular values. The numerical tests show that the proposed method can compete with the standard method (using an intermediate bidiagonal matrix) for computing the singular values of a matrix.Mathematics Subject Classification (2000): 65F15, 15A18The research of the first two authors was partially supported by the Research Council K.U.Leuven, project OT/00/16 (SLAP: Structured Linear Algebra Package), by the Fund for Scientific Research–Flanders (Belgium), projects G.0078.01 (SMA: Structured Matrices and their Applications), G.0176.02 (ANCILA: Asymptotic aNalysis of the Convergence behavior of Iterative methods in numerical Linear Algebra), G.0184.02 (CORFU: Constructive study of Orthogonal Functions) and G.0455.0 (RHPH: Riemann-Hilbert problems, random matrices and Padé-Hermite approximation), and by the Belgian Programme on Interuniversity Poles of Attraction, initiated by the Belgian State, Prime Ministers Office for Science, Technology and Culture, project IUAP V-22 (Dynamical Systems and Control: Computation, Identification & Modelling). The work of the third author was partially supported by MIUR, grant number 2002014121. The scientific responsibility rests with the authors.Acknowledgments.We thank the referees for their suggestions which increased the readability of the paper.     

Security of quantum key distribution with coherent states and homodyne detection

We assess the security of a quantum key distribution protocol relying on the transmission of Gaussian-modulated coherent states and homodyne detection. This protocol is shown to be equivalent to an entanglement purification protocol using CSS codes followed by key extraction, and is thus secure against any eavesdropping strategy.     

Flow Structure of Lifted Swirling Jet Flames

Swirling combustion is widely applied in various applications such as gas turbines, utility boilersor waste incinerators. This article contributes to the ongoing research by providing experimentaldata that are gathered in the mixing zone of a lifted swirling premixed natural gas flame. Theobjective of this paper is fivefold: (1) to introduce the lifted swirling flame featuring lowNO _x emissions (2) to provide experimental data such as major species distributions, temperature and streamlines of the flow pattern, (3) to report on velocity bias in probability density function (PDF) distributions and to present PDF sequences of velocities in medium scale swirling flows, (4) to make an assessment on the local small-scale turbulence that is present in the swirling mixinglayer and (5) to provide new experimental data for model verification and development.The PDFs are corrected in order to compensate for the velocity bias phenomenon, which is typicalfor randomly sampled LDA data. Sequences of axial PDF data are presented and measurement locationsof interest are selected to look at the PDF characteristics of the internal and externalrecirculation zones, the mixing layer and the onset of the reacting flow into detail. The mixinglayer PDFs covered a wide velocity range and revealed bimodality; even the concept ofmulti-modality is suggested and explored. Analysis showed that a sum of two Gaussian distributionscan accurately envelop the experimental PDFs. The reason for this broadband turbulence behavior isto be found in combination of precessing and flapping motion of the flow structures, and also incombustion generated instabilities of the lifted flame. As a result, the flame brush is wide (largescale motion) and the mixing (small-scale turbulence) flattens any high temperatures in thecombustion process.The multi-scale turbulence concept is subsequently used to make anassessment of the local turbulence characteristics in the mixing layer.The idea is that the PDFs capture both contributions of the flow-inherent fine grain turbulence (u _l ) which is superposed on slowlarge scale fluctuating structures. It is this u _l that will be of interest in continued research on the classification of the lifted flame into acombustion regime diagram (e.g. Borghi diagram). Finally, the bimodalitycharacter in reacting flows and the prediction of large-scale structuresmay be a challenge for LES researchers.     

Newton-Like Iteration Based on a Cubic Polynomial for Structured Matrices

We recall Newtons iteration for computing the inverse or Moore–Penrose generalized inverse of a matrix. Then we specialize this approach to the case of structured matrices where all input, output and intermediate auxiliary matrices are represented in a compressed form, via their short displacement generators. We design a new Newton-like iteration based on a cubic polynomial and show its effectiveness by some numerical experiments for matrices from the Toeplitz-like class and the Cauchy-like class.     

Almost automorphic solutions of evolution equations

This paper is concerned with the existence of almost automorphic mild solutions to equations of the form

where generates a holomorphic semigroup and is an almost automorphic function. Since almost automorphic functions may not be uniformly continuous, we introduce the notion of the uniform spectrum of a function. By modifying the method of sums of commuting operators used in previous works for the case of bounded uniformly continuous solutions, we obtain sufficient conditions for the existence of almost automorphic mild solutions to in terms of the imaginary spectrum of and the uniform spectrum of .

     

Subspaces of Normed Riesz Spaces

It will be shown that a normed partially ordered vector space is linearly, norm, and order isomorphic to a subspace of a normed Riesz space if and only if its positive cone is closed and its norm p satisfies p(x)p(y) for all x and y with -yxy. A similar characterization of the subspaces of M-normed Riesz spaces is given. With aid of the first characterization, Krein's lemma on directedness of norm dual spaces can be directly derived from the result for normed Riesz spaces. Further properties of the norms ensuing from the characterization theorem are investigated. Also a generalization of the notion of Riesz norm is studied as an analogue of the r-norm from the theory of spaces of operators. Both classes of norms are used to extend results on spaces of operators between normed Riesz spaces to a setting with partially ordered vector spaces. Finally, a partial characterization of the subspaces of Riesz spaces with Riesz seminorms is given.     

Collision-induced absorption of hydrogen deuteride dissolved in liquid neon

First observation of the collision-induced IR-fundamental band of hydrogen deuteride (HD) in liquid neon is described. A developed intracell rattling model yields highly accurate fits to the measured diffuse Q1-branch profiles enabling a detailed shape analysis of the adjacent spectral lines. Strong intracollisional anticorrelation found at the location of the permanent dipole-allowed R1(0) transition is interpreted in the frame of the Fano-Mori theory. A new striking narrowing effect (by 30%) is observed on the sharp Q(q)(1)(0) vibrational line with increasing HD concentration in solutions. The T1(0), U1(0) and a few pair transitions are identified in the spectrum.     

Photo-lithographically impregnated and molecularly imprinted polymer thin film for biosensor applications

A voltammetric sensor for albuterol was investigated where we combined the techniques of microfabrication and molecular imprinting to construct on-chip devices using photoirradiation of cross-linkable polymers. Molecularly imprinted polymer was coated as a thin film onto the gold working electrode on chip and the analyte was directly quantified by differential pulse voltammetric measurements.