Density functionals for exchange and correlation energies: Exact conditions and comparison of approximations

A set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange-correlation energy as a functional of the electron density. Special emphasis is placed upon recently developed density-scaling relationships. Commonly used generalized gradient approximations are compared against several of these conditions. A direct tabular comparison of these functionals (not of calculated properties) with one another is also made. © 1994 John Wiley & Sons, Inc.     

Relaxation processes in glasses of the Ge-As-S system

The internal friction in Ge _x As_{40 ? x} S₆₀ glasses is investigated in the temperature range 100 K-T _g at infralow frequencies (10^?3?10^?1 Hz). It is shown that the concentration dependence of the internal friction of these materials changes as a result of the transformation of the dominant kinetic unit in dissipative processes of the relaxation and nonrelaxation types. It is established tha the change in the mechanism of internal friction in the Ge _x As_{40 ? x} S₆₀ glasses leads to a jump in the activation energy of the α relaxation and to a local minimum in the frequency factor τ₀.     

Experiments on two-step heating of a dense plasma in the GOL-3 facility

This paper presents the results of experiments on two-stage heating of a dense plasma by a relativistic electron beam in the GOL-3 facility. A dense plasma with a length of about a meter and a hydrogen density up to 10¹⁷ cm⁻³ was created in the main plasma, whose density was 10¹⁵ cm⁻³. In the process of interacting with the plasma, the electron beam (1 MeV, 40 kA, 4 μs) imparts its energy to the electrons of the main plasma through collective effects. The heated electrons, as they disperse along the magnetic field lines, in turn reach the region of dense plasma and impart their energy to it by pairwise collisions. Estimates based on experimental data are given for the parameters of the flux of hot plasma electrons, the energy released in the dense plasma, and the energy balance of the beam-plasma system. The paper discusses the dynamics of the plasma, which is inhomogeneous in density and temperature, including the appearance of pressure waves. Zh. éksp. Teor. Fiz. 113, 897–917 (March 1998)     

The standard enthalpies of formation of nitro compounds with small rings

The energies of combustion and standard enthalpies of formation of 1-nitrospiro[2.3]hexane, 7-nitrodispiro[3.0.3.1]nonane, and 1,1-dinitrocyclopropane were determined experimentally.     

Semicarbazones and thiosemicarbazones,XII: Crystal structure of salicylaldehyde semicarbazone

Summary The crystal and molecular structure of salicylaldehyde semicarbazone was obtained by single crystal X-ray diffraction. The O atom of the semicarbazone fragment isanti to the N atom of the hydrazinic group. The distribution of bond lengths in the semicarbazone fragment indicates delocalization of the -electrons. The crystal structure is stabilized by intra- and intermolecular hydrogen bonds.

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Semicarbazone und Thiosemicarbazone, 12. Mitt.: Die Kristallstruktur des Salicylaldehyd-Semicarbazons

Zusammenfassung Die Kristallstruktur und die molekulare Struktur des Salicylaldehyd-Semicarbazons wurde über Einkristall-Röntgenstreuung ermittelt. Das O-Atom des Semicarbazonteils stehtanti zum N-Atom der Hydrazin-Gruppierung. Die Bindungslängen in der Semicarbazoneinheit zeigen eine Delokalisierung der -Elektronen an. Die Geometrie der Verbindung wird durch stabilisierende intra- und intermolekulare Wasserstoffbrückenbindungen bestimmt.

     

Intercalation of Dyes Containing SO3H Groups into Zn–Al Layered Double Hydroxide

The intercalates of Naphthol Yellow S, Tropaeolin 000, and Tropaeolin 00 were prepared by heating [Zn_0.67Al_0.33(OH)₂](CO₃)_0.165 · 0.5H₂O with acidic forms of the dye solutions in an open reaction vessel. The intercalates were characterized by chemical and thermal analysis, X-ray powder diffraction and UV–VIS spectroscopy. A possible arrangement of the dye molecules in the intercalates was suggested on the basis of their chemical compositions and interlayer distances, by taking into account van der Waals dimensions of the guest molecules and by assuming that the structure of the host layers is not changed during the intercalation process.     

Possible Mechanisms of Intercalation

Recent knowledge of the kinetics and intercalation mechanisms are summarized and accompanied by examples of intercalation reactions of water and ethanol into anhydrous vanadyl phosphate and redox intercalation of alkali metal cations into vanadyl phosphate dihydrate. Three possible mechanisms of intercalation are presented which are based on: (i) a concept of exfoliation of layers; (ii) the formation of stages and randomly stacked layers; (iii) co-existence of intercalated and non-intercalated parts of crystals of the host separated by an advancing phase boundary. The corresponding kinetic curves are ascribed to mechanisms (ii) and (iii).     

Formation of thin carbon films containing metal nanoparticles by thermolysis of a polymer precursor

A new procedure was developed for preparing carbon films with magnetic metal nanoparticles by thermolysis of a polymer precursor. The conditions for preparing carbon films with required surface concentration of the metal nanoparticles and hence with dielectric or metallic properties were determined.     

An ab initio molecular orbital study of intramolecular H-bonding: 1,3 propanediol

An ab initio molecular orbital calculation has been carried out for three different conformations of 1,3 propanediol, one of which permits intramolecular H-bond studied by ab initio quantum mechanical methods. The ΔE for H-bonding formation is compated to be 0.9 kcal/mole and the charge redistributions and molecular orbital energy changes are compared to those found in intermolecular H-bonds.