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.     

A novel synthesis of half-protected 1,3-dicarbonyl compounds

It has been found that the reaction of enol silyl ethers with 2-ethoxy-1,3-dithiolane proceeds smoothly in the presence of zinc chloride catalyst to afford half-protected 1,3-dicarbony1 compounds in moderately good yields.     

Avenic acid,a new amino acid possessing an iron chelating activity

A new amino acid derivative possessing an iron chelating activity was isolated from root washings of water cultured $\text{Avena sativa}$ under iron deficient conditions. The structure of this compound, avenic acid A has been determined as 2(S),3′(S),3″(S)-N-[3-(3-hydroxy-3-carboxypropylamino)-3-carboxypropyl]-homoserine (1) on the basis of chemical and spectroscopic evidence.     

Cycloaddition reaction of pyrimidine-dienols with dienophiles. A new approach to quinazolines

A new synthetic approach to quinazolines bearing a carboxy group is described. Reaction of 5-carbonyl substituted 1,3,6-tri-methyluracils (I) with dimethyl acetylenedicarboxylate or electron-deficient olefines affords quinazoline derivatives (III-VI) $\text{via}$ pyrimidine(Z)-dienols (II) formed by base-catalyzed isomerization.     

Infrared spectroscopic studies of polymer transitions. III. Effects of sodium ion on glass transitions in styrene-based ionomers

The glass transition in styrene-based ionomers was investigated by means of infrared spectroscopy and differential scanning calorimetry (DSC). Transition temperatures were determined from the temperature dependence of the peak absorbances of the 1700 and 1745 cm^?1 bands. These transition temperatures agreed with glass transition temperatures (T_g) determined by DSC. With increasing degree of ionization, T_g and the enthalpy ΔH of the residual intermolecular hydrogen bonding increased. The values of T_g obtained were analyzed by the theory of Fox and Loshaek for the effect of crosslinks. It is concluded that sodium ions probably from ionic domains and act as crosslinks to reinforce the residual hydrogen bonding and may increase T_g. The absorbance at 1560 cm^?1 (ν_COO^?) did not change at T_g. This suggests that the glass transition observed here is not due to the onset of the mobility in ionic domains, as has been proposed for ethylene-based ionomers on the basis of dielectric measurements.     

Excitation migration among inhomogeneously broadened levels of Eu3+ ions

Excitation migration between ⁵D₀ states of Eu³⁺ ions in Ca(PO₃)₂ glass is studied by using the technique of the selective excitation of the inhomogeneously broadened ⁵D₀ levels. In time-resolved emission spectra for ⁵D₀→⁷F₁ transition after the pulse excitation due to ⁷F₀→⁵D₀ transition by the use of a tunable dye laser at 77°K, a subpeak is observed to appear and to grow in intensity with increasing delay time, besides the main peak excited directly by the excitation light. The observed facts are explained by considering the phonon-assisted energy transfer between ⁵D₀ states involving an acoustic phonon. From the analysis of the results, the probability of the excitation migration due to the phonon-assisted process is estimated to be ≌ 10 A ms^-1. From the theoretical consideration, the rate of the linewidth change and the probability of the excitation migration due to the resonant transfer process are obtained. These results indicate that the phonon-assisted process is more dominant than the resonant process for the excitation migration in the system studied.     

Anisotropic excitonic molecules in CdS and CdSe

Luminescence lines due to excitonic molecules are observed in CdS and CdSe. The line shape is analyzed by taking account of the broadening due to elastic collision. It is pointed out that the anisotropy of the effective hole masses makes the molecular binding energies much larger than evaluated by using the geometrical means of the hole masses.