The prism algorithm for two-electron integrals

A new approach to the evaluation of two-electron repulsion integrals over contracted Gaussian basis functions is developed. The new scheme encompasses 20 distinct, but interrelated, paths from simple shell-quartet parameters to the target integrals, and, for any given integral class, the path requiring the fewest floating-point operations (FLOPS ) is that used. Both theoretical (FLOP counting) and practical (CPU timing) measures indicate that the method represents a substantial improvement over the HGP algorithm.     

Electron-donor-acceptor complexing reagents in the analysis of pesticides. VI

Summary Pesticides may be detected following thin-layer chromatography by spraying the chromatogram with a reagent which forms a-complex with the pesticide. The effect of various pesticide structures and substituents in choosing a suitable-complexing reagent is discussed, as well as the effect of these factors in influencing the colour of the complex formed. Quantitative analyses may be performedin situ on the thin-layer chromatogram and positive identification of the-complexed compounds may be made by mass spectrometry. The procedure should be applicable for formulation analysis or studies of pesticide decomposition.

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Zusammenfassung Zum Nachweis von Pestiziden besprüht man deren Dünnschichtchromatogramme (DC) mit einem zur Bildung eines-Komplexes geeigneten Reagens. Die Bedeutung verschiedener Pestizidstrukturen und -Substituenten bei der Wahl eines solchen Reagens wurde erörtert; ebenso der Einfluß der genannten Faktoren auf die Farbe des Komplexes. Quantitative Bestimmungen lassen sich unmittelbar auf dem DC, Nachweise der einzelnen komplexierten Verbindungen mit Hilfe der Massenspektrometrie durchführen. Das Verfahren eignet sich zur Strukturanalyse sowie zur Untersuchung von Pestizidabbauproblemen.

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Issued as NRCC No. 13120.     

The role of elastic scattering analysis in studies of anodic oxidation

Résumé L'analyse par diffusion élastique peut détecter de microquantités à condition qu'elles soient concentrées dans des films minces. En outre, la méthode peut directement fournir des indications sur l'emplacement des éléments. Ces caractéristiques ont été mises à profit pour apporter un instrument utile à l'étude des processus d'oxydation.      

Photoreaktionen kleiner organischer Moleküle. 4. Mitt. Absorptions-spektren,Photoionen- und Resonanzphotoelektronenspektren von Vinylbromid.

Ohne Zusammenfassung     

Asymptotic expansions for dynamic programming recursions with general nonnegative matrices

This paper is concerned with the study of the asymptotic behavior of dynamic programming recursions of the form $$x(n + 1) = \mathop {\max }\limits_{P \in \mathcal{K}} Px(n), n = 0,1,2,...,$$ where ? denotes a set of matrices, generated by all possible interchanges of corresponding rows, taken from a fixed finite set of nonnegative square matrices. These recursions arise in a number of well-known and frequently studied problems, e.g. in the theory of controlled Markov chains, Leontief substitution systems, controlled branching processes, etc. Results concerning the asymptotic behavior ofx(n), forn→∞, are established in terms of the maximal spectral radius, the maximal index, and a set of generalized eigenvectors. A key role in the analysis is played by a geometric convergence result for value iteration in undiscounted multichain Markov decision processes. A new proof of this result is also presented.     

Dual pairs and representations of scattering amplitudes

A procedure for constructing scattering amplitudes for production processes that is exactly unitary, preserves the bosonic character of the many-particle states, and is invariant with respect to an underlying symmetry group is given. Two simple models, dealing with isospin internal symmetry and the two-dimensional Euclidean space group are presented which illustrate how scattering amplitudes can be represented as matrix elements of groups whose action commutes with the action of the invariance group on the relevant Fock space.Invited talk presented at the International Conference Selected Topics in Quantum Field Theory and Mathematical Physics, Bechyn, Czechoslovakia, June 23–27, 1986.Work supported in part by the Department of Energy.     

Strong-coupling effects in high-T c superconductors

It is conceivable that the high-T _c superconducting perovskites are conventional electronphonon superconductors. In this case one expects significant strong-coupling effects because of the unusually high ratiok _B T _c / of the order 0.1 and greater. We use a set of reasonable models for the Eliashberg function ² F() (which takes into account available information on the phonon spectra and which fit the measuredT _c 's) and calculate strong-coupling effects in the specific heatc _s (T)/T _c , the ratio ₀/k _B T _c , the critical fieldsH _c (T) andH _c2 (T) including Pauli limiting, and other measurable quantities. Strongcoupling corrections turn out to be in the range of 0 to about 100%, depending on the quantity of interest. We discuss the perspectives of using strong-coupling effects as indicators for conventional electron-phonon superconductivity in the new materials.     

Influence of a continuous quenching procedure on the initial stages of spinodal decomposition

Instead of the standard assumption in the theory of phase separation where an instantaneous quench from an initial equilibrium state to the final state in the two-phase region is assumed, we consider the more realistic situation that the change of the external control parameter (e.g. temperature) can only be performed with finite rates. During the initial stages of spinodal decomposition the system then has some memory of the states intermediate between the initial and the final one. This influence of the finite quench rate in continuous quenching procedures is studied within the linearized theory of spinodal decomposition, with the Langer-Baron-Miller decoupling, and with Monte Carlo simulations. Both the case of thermally activated mobilities (applicable to solid metallic alloys) and the case of nearly temperature-independent mobilities (applicable to fluid polymer mixtures) are treated, and possible experimental applications are discussed. We find drastic deviations from the standard instantaneous quench situations in all cases of experimental interest.     

2.6 Foods

Abstracts2 Particular products and fields of application

2.6 Foods