Local approximation of the correlation energy functional in the density matrix functional theory

A local approximation formula of the correlation energy functional E(c) in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schr?dinger equation the principal dependence of E(c) on the natural occupation numbers n(i) is identified. Using the effective mass theory, E(c) is expressed as a functional of the local density and the local variable, J = SUM (i)[square root of (n(i)(1-n(i))] /phi(i)/(2), where phi(i) are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules.     

Crystal Phases of TiO2 Ultrafine Particles Prepared by Laser Ablation of Solid Rods

Titanium dioxide ultrafine particles (UFPs) are produced by pulsed laser ablation of titanium or titanium dioxide (anatase and rutile) rods in an atmosphere of He or O₂/He mixture. The collected UFPs on cellulose membrane filters at the exit of the ablation chamber are analyzed by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The TiO₂ particles produced are composed of very small particles (diameter: 10–50nm) that are completely anatase, irrespective of the rod material, and relatively large particles (diameter: 100nm–1m) that are a mixture of anatase and rutile. The large particles consist of the direct strip-off fragments coming from the rod surface. The particles obtained from the laser ablation on TiO₂ rods in an atmosphere of He contains gray particles that are supposed to be amorphous TiO₂ (x < 2). In the presence of O₂ in the ablation chamber, these oxygen defects in amorphous TiO₂ are stabilized and anatase UFPs are formed. These results suggest that the crystal phase of the products can be controlled by adjusting the rod material and the gases used in the ablation process.     

Rationality of Moduli Spaces of Parabolic Bundles

The moduli space of parabolic bundles with fixed determinantover a smooth curve of genus greater than one is proved to berational whenever one of the multiplicities of the quasi-parabolicstructure equals one. This gives a new proof that the modulispace of vector bundles of coprime rank and degree is stablyrational, a result originally due to Ballico, and the boundon the level is strong enough to deduce rationality in manycases, extending results of Newstead.     

Interaction between anionic polyelectrolytes and anion exchange membranes and change in membrane properties

Electrodialytic transport properties of anion exchange membranes were measured after formation of anionic polyelectrolyte layers on the membrane surfaces: relative transport number of various anions to chloride ions, current efficiency and apparent diffusion coefficients of neutral molecules. The anionic polyelectrolyte layers were formed by immersing the membrane into an aqueous solution of polycondensation product of sodium naphthalene sulfonate and formaldehyde or polystyrene sulfonic acid.

The change in the relative transport number between anions was remarkable in the anion exchange membrane with high ion exchange capacity by forming the layer. Results were: the relative transport number of sulfate ions to chloride ions decreased and those of nitrate ions to chloride ions, fluoride ions to chloride ions and bromide ions to chloride ions increased compared with the corresponding membrane. Although the apparent diffusion coefficient of neutral molecules suggested clogging of the membrane pores by the polyelectrolyte, anions with higher hydrated ionic diameter were able to permeate through the membrane easily. This means that difference of electrostatic repulsion force against two anions is effective on the change in the relative transport number of anions.     

The branching point in the petasaccharides viridopentaoses A,B and C

The branching point in the viridopentaoses has been determined by a three step sequence, permethylation/methanolysis/benzoylation, followed by CD measurements, a method which can be scaled down to microgram quantities.     

The polarized reflection and absorption spectra of perylene crystals in monomeric and dimeric forms

The electronic absorption spectra of perylene crystals in the α- and β-forms were measured by the normal incidence reflection method in the spectral region from 20 000 to 60 000 cm^?1. From the absorption spectrum polarized perpendicular to [1$\text{1}$0] axis of the α-form crystal, the bands around 24 000 cm^?1 were determined to be polarized along the long molecular axis. Two strong bands with different polarizations were observed around 50 000 cm^?1 for each of the α- and β-perylene crystals and were assigned to the transitions to the ¹B_2u and ¹B_3u states. The observed polarized absorption spectra as a whole were consistent with the theoretical results by Hummel and Ruedenberg and the reflection method was found to be suitable to the polarized absorption measurement of strong bands of crystals. The observed factor-group splittings were compared with the theoretical values, the oriented gas model being found to be applicable to the β-form crystal.     

A novel synthesis of α-methylene-γ-butyrolactones from 1-(N,N-dimethylaminomethyl)cyclopropanecarboxylate esters

A new method is reported for constructing α-methylene-γ-butyrolactone moiety under neutral, anhydrous conditions. Olefin-dibromocarbene adducts are transformed to methyl 1-(N,N-dimethylaminomethyl)cyclopropanecarboxylates which in turn are treated with trimethylsilyl iodide and the crude products distilled to give the title compounds with high regio- and stereoselectivity.     

Thin-layer chromatographic separation of rhodium(III) and iridium(III, IV) by anion exchange

Summary The TLC behaviour of Rh(III), Ir(III) and Ir(IV) has been investigated in the two systems consisting of DEAE-cellulose or ECTEOLA-cellulose and 5 M HCl media containing H₂O₂. These systems, especially in combination with a simple chemical pretreatment of samples (with LiCl, HCl and H₂O₂), can effectively be applied to the complete separation of mixtures of Rh(III) and Ir(III) or Ir(IV) in a wide range of ratios and amounts (Rh: Ir=1100 to 1001).

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Dünnschicht-chromatographische Trennung von Rhodium(III) und Iridium(III, IV) durch Anionenaustausch

Zusammenfassung Das dünnschicht-chromatographische Verhalten von Rh(III), Ir(III) und Ir(IV) wurde in H₂O₂-haltiger 5 M salzsaurer Lösung auf DEAE-sowie ECTEOLA-Cellulose untersucht. In Kombination mit einer einfachen chemischen Vorbehandlung der Probe (mit LiCl, HCl, H₂O₂) kann eine wirkungsvolle Trennung von Rh(III) und Ir(III) oder Ir(IV) über einen weiten Konzentrationsbereich erzielt werden (Rh: Ir=1100 bis 1001).