Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions

The quasi-degenerate perturbation theory (QDPT) with complete active space (CAS) self-consistent field (SCF) reference functions is extended to the general multiconfiguration (MC) SCF references functions case. A computational scheme that utilizes both diagrammatic and sum-over-states approaches is presented. The second-order effective Hamiltonian is computed for the external intermediate configurations (including virtual or/and core orbitals) by the diagrammatic approach and for internal intermediate configurations (including only active orbitals) by the configuration interaction matrix-based sum-over-states approach. The method is tested on the calculations of excitation energies of H(2)O, potential energy curves of LiF, and valence excitation energies of H(2)CO. The results show that the present method yields very close results to the corresponding CAS-SCF reference QDPT results and the available experimental values. The deviations from CAS-SCF reference QDPT values are less than 0.1 eV on the average for the excitation energies of H(2)O and less than 1 kcal/mol for the potential energy curves of LiF. In the calculation of the valence excited energies of H(2)CO, the maximum deviation from available experimental values is 0.28 eV.     

Crystallographic and luminescent characterizations of blue-emitting BaAl2S4 : Eu electroluminescent thin films

We characterized the crystallization and luminescence of blue-emitting BaAl₂S₄ : Eu electroluminescent thin films, prepared using switching electron-beam evaporation with two targets. From the photoluminescence intensity and decay profile of the activated Eu²⁺ ions in the BaAl₂S₄ : Eu, we found that the optimum annealing conditions for preparing highly luminescent thin films are a temperature of around 900°C and an annealing time of 2 min. We analyzed the crystalline properties using cross-sectional transmission electron microscope images. Evaluation of the cathodoluminescence spectra in the cross-sections showed that the BaAl₂S₄ : Eu emitting layer was luminously inhomogeneous on the depth of the layer and that the main luminescent area was near the surface of the emitting layer. We discuss here the relationship between the crystalline and luminescent properties.     

Composite bonded magnets with controlled anisotropy directions prepared by viscous deformation technique

When a radially anisotropic rare earth bonded magnet for a rotor with a high (BH)_max value is magnetized multi-polarly, its flux distributes rectangularly and increases a cogging torque. In order to overcome this difficulty, we newly developed highly dense Sm₂Fe₁₇N₃ and Nd₂Fe₁₄B-based composite bonded magnets with continuously controlled anisotropy directions by using a viscous deformation technique.     

Deep‐level characterization of emissive interface states in Alq3‐based OLEDs

We have succesfully investigated emissive interface states in fabricated indium‐tin‐oxide (ITO)/N,N′‐di‐1‐naphthyl‐N,N′‐diphenyl‐1,1′‐biphenyl‐4,4′diamine (α‐NPD)/tris(8‐hydroxyquinoline) aluminum (Alq₃)/LiF/Al organic light‐emitting diodes (OLEDs) by a modified deep‐level optical spectroscopy (DLOS) technique. In the vicinity of the α‐NPD/Alq₃ emissive interface, a discrete trap level was found to be located at ～1.77 eV below the conduction band of Alq₃, in addition to band‐to‐band transitions of carriers from α‐NPD to Alq₃. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Environmental Radiation Monitoring after the Accidental Release from Bituminization Demonstration Facility

The fire and explosion of the Bituminization Demonstration Facility at PNC Tokai Works were occurred on March 11th, 1997. As soon as the fire occurred, environmental monitoring was started. The influence of accidental release was recognized from some samples of airborne dust and surface soil on site. No influence was recognized from the samples off site except the airborne dust collected at O-arai (20 km south). The official statement by the Nuclear Safety Commission of Japan was: "It was less than the value which has an influence on the environment and health."     

Functionalization of ultradispersed diamond for DNA detection

Carbon nanotubes have been synthesized by catalytic chemical vapour deposition of acetylene diluted with argon using three different catalysts, namely, nickel formate, cobalt formate and ferrocene. The synthesis was carried out at 700°C in a quartz reactor for 30 minutes. Thermal analysis was carried out in order to determine the yield of the nanotube. It was found that the deposit contains 86% nanotube, with nickel-based catalyst, which was the maximum. The yield of nanotube was 71 times that of the nickel loading. The TEM images reveal helical type of nanotubes with iron catalyst while cobalt and nickel catalysts yielded straight nanotubes. This technique can be explored for the bulk production of carbon nanotube in an economic way.     

Visualization of aerodynamic noise source around a rotating fan blade

The purpose of this study is to understand the aerodynamic noise source distribution around a rotating fan blade by measuring the noise signal and velocity field around the blade. The local noise-level distribution over the fan blade is measured by microphone arrays, and the flow field is visualized by smoke and phase-averaged PIV measurement. The noise source distribution is examined by cross-correlation analysis between noise signal and velocity fluctuation. It is found that the noise source is located near the rotating fan blade, especially around leading and trailing edges. The separation and reattachment of flow are observed near the leading edge, and the tip vortices and vortex shedding are found near the trailing edge. The cross-correlation distribution of the noise signal and the radial velocity fluctuation shows large magnitude in the correlated regions, which indicates the noise generation by the formation of vortex structure around the blade.     

Temperature- and substituent-dependence in the photosensitized oxygenation of N,N-disubstituted hydrazones

Methylene blue-sensitized photooxidation of N,N-disubstituted hydrazones $\text{1a-f}$ gave various products $\text{2-9}$, depending on the reaction temperature and N-substituents. The major reaction modes from the photo-oxidation of N,N-diphenylhydrazones were α-oxidation at room temperature and C=N cleavage at ?78 °C in contrast to C=N cleavage as an only reaction mode for the photooxidation of N,N-dimethylhydrazones at either room temperature or ?78 °C.