RuH2和RuN2电子组态与光谱性质的从头计算

用量子化学从头算方法在B3LYP/6 311G 的水平上 ,研究了RuH2 和RuN2 可能的电子组态和光谱性质 .结果表明 ,RuH2 的3 B2 和5Σ-态对应于静电作用的物理吸附态 .RuN2 的一重态和三重态的计算结果跟钌单晶面上的实验值相接近 .而RuN2 在C∞v对称性时 ,五重态5Σ-的计算频率比实验值稍低 .在C2v对称性时 ,五重态的计算频率值则更低 ,3 B2 和5A1态不能稳定存在     

New suggestion for electronic structure of the ground state of ozone

Determination of electronic structure of ozone related geometry is the main subject in this research. The proposed electronic structure must satisfy the experimental geometry, explain the excellent oxidizing properties of ozone, and can also explain the capability of additional reaction with unsaturated hydrocarbons. The potential energy surface of singlet and triplet state of ozone has been studied in order to check the correctness of the proposed structure. The proposed electronic structure of ozone is capable of explaining the oxidizing behavior of ozone in visible wavelength (daylight) 430–700 nm. For comparison, the other proposed structure of ozone in literature such as Pauling, Linnett and Weinhold has also been discussed. The main method used in this research is well-known density functional procedure, B3LYP, which takes the electron correlation aspect into consideration. The polarization and diffused functions are included in the basis set, 6-311++G**. The obtained geometry is a bent and cumulated double bond with inter-bond angle 118.42° (1.39%), and bond length 1.256 Å (1.72%). The obtained results revealed that frontier orbital theory is a proper tool for explaining the addition reaction.     

Study on the possibilities of controlling the laser output beam properties by an intracavity deformable mirror

The possibilities of controlling the laser beam properties by a deformable mirror introduced into the laser optical cavity were studied theoretically and experimentally. The experiments were performed under conditions of an industrial high power transverse flow cw CO₂ laser operating with a stable resonator of a folded configuration. A deformable bimorph mirror of a surface profile controlled by the voltage applied to the mirror electrodes is implemented to the laser system as a back cavity mirror or as a one of the inner folding mirrors. The near-and far-field characteristics of the laser beam versus the resonator configuration controlled by the changes of the focal length of the deformable mirror are discussed in the paper. The analysis reveals that the resonator with an inner deformable mirror is much more sensitive to the mirror curvature variations than the resonator in which the deformable mirror is used as a back cavity mirror. The presented results show that dynamic and controllable changes in the resonator properties result in the controlled modification and optimisation of the laser output power and spatial parameters of the laser radiation.     

Electronic properties of model quantum-dot structures in zero and finite magnetic fields

We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method. The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed. Received 16 October 2001 and Received in final form 17 January 2002     

Characteristics of transmission of electrons in a quantum wire tangentially attached to a superconductor ring threaded by magnetic flux

We present numerical investigations of the transmission properties of electrons in a normal quantum wire tangentially attached to a superconductor ring threaded by magnetic flux. A point scatterer with a δ -function potential is placed at node to model scattering effect. We find that the transmission characteristics of electrons in this structure strongly depend on the normal or superconducting state of the ring. The transmission probability as a function of the energy of incident electrons, in the case of a superconductor ring threaded by one quantum magnetic flux, emerges one deep dip, imposed upon the first broad bump in spectrum. This intrinsic conductance dip originates from the superconductor state of the ring. When increasing the magnetic flux from one quantum magnetic flux to two, the spectrum shifts toward higher energy region in the whole. This conductance dip accordingly shifts and appears in the second bump. In the presence of a point-scatterer at the node, the spectrum is substantially modified. Based on the condition of the formation of the standing wave functions in the ring and the broken of the time-reserve symmetry of Schr?dinger equation after switching magnetic flux, the characteristics of transmission of electrons in this structure can be well understood. Received 6 November 2001     

Preparation and electrical characterization of (PVC + KBrO3) polymer electrolytes for solid state battery applications

This paper presents results of studies on dc electrical conductivity and transference number measurements on potassium bromate (KBrO₃) complexed polyvinyl chloride (PVC) films prepared by solution cast technique. Temperature dependence of dc electrical conductivity and transference number data indicated the dominance of ion type charge transport in these specimens. The magnitude of conductivity increased with increase in concentration of the salt and temperature. Using this (PVC + KBrO₃) electrolyte, solid-state electrochemical cells were fabricated, and their discharge profiles were studied under a constant load of 100 kΩ. Several cell profiles such as open circuit voltage, short circuit current, power density, and energy density associated with these cells were evaluated and were reported. The features of complexation of the electrolytes were studied by X-ray diffraction and Fourier transform infrared spectroscopy. Paper presented at the Third International Conference on Ionic Devices (ICID 2006), Chennai, Tamilnadu, India, Dec. 7–9, 2006     

Studies on calcium‐containing poly(urethane ether)s

The calcium salt of mono(hydroxyethoxyethyl)phthalate [Ca(HEEP)₂] was synthesized by the reaction of diethylene glycol, phthalic anhydride, and calcium acetate. Calcium‐containing poly(urethane ether)s (PUEs) were synthesized by the reaction of hexamethylene diisocyanate (HMDI) or tolylene 2,4‐diisocyanate (TDI) with a mixture of Ca(HEEP)₂ and poly(ethylene glycol) (PEG₃₀₀ or PEG₄₀₀) with di‐n‐butyltin dilaurate as a catalyst. A series of calcium‐containing PUEs of different compositions were synthesized with Ca(HEEP)₂/PEG₃₀₀ (or PEG₄₀₀)/diisocyanate (HMDI or TDI) molar ratios of 2:2:4, 3:1:4, and 1:3:4 so that the coating properties of the PUEs could be studied. Blank PUEs without calcium‐containing ionic diols were also prepared by the reaction of PEG₃₀₀ or PEG₄₀₀ with HMDI or TDI. The PUEs were well characterized by Fourier transform infrared, ¹H and ¹³C NMR, solid‐state cross‐polarity/magic‐angle‐spinning ¹³C NMR, viscosity, solubility, and X‐ray diffraction studies. The thermal properties of the polymers were also studied with thermogravimetric analysis and differential scanning calorimetry. The PUEs were applied as top coats on acrylic‐coated leather, and their physicomechanical properties were also studied. The coating properties of PUEs, such as the tensile strength, elongation at break, tear strength, water vapor permeability, flexing endurance, cold crack resistance, abrasion resistance, color fastness, and adhesive strength, were better than the standard values. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 2865–2878, 2003     

Effects of Moisture and Stresses on the Structure and Properties of Polyester Resin

The results of a complex study of structural changes in a cured Norpol 440 polyester resin under the action of damp environment and mechanical loading are presented. A considerable effect of absorbed moisture on the structure and some characteristics of the material is revealed by using thermophysical methods and X-ray diffractometry. The joint effect of moisture and mechanical stress is estimated by investigating the creep in stationary and nonstationary moisture conditions. The anisotropy of the material structure formed during creep is evaluated from the results of dilatometric measurements. It is found that the degree of anisotropy of the material after creep accompanied by moisture sorption is higher than that after creep in the conditions of moisture equilibrium with atmosphere. It is established that the aftercure and relaxation of the residual creep deformation come to an end at heating to 80-85°C. At a further rise in temperature and repeated heating, changes in the material structure are not observed.     

Stratifiable Families of Extremals and Sufficient Conditions for Optimality in Optimal Control Problems

It is shown that, if a parametrized fämily of extremals F can be stratified in a way compatible with the flow map generated by F, then those trajectories of the family which realize the minimal values of the cost in F are indeed optimal in comparison with all trajectories which lie in the region R covered by the trajectories of F. It is not assumed that F is a field covering the state space injectively. As illustration, an optimal synthesis is constructed for a system where the flow of extremals exhibits a simple cusp singularity.     

Charge density study under high pressure

The experimental and analytical method of the high-pressure powder experiment at BL10XU, SPring-8, is described. There is no doubt that BL10XU must be one of the most appropriate beam lines for high pressure X-ray diffraction experiment taking advantage of third generation synchrotron source. As an example of the advanced charge density study under high pressure, the structural change of Cs₂Au₂Br₆ by applying pressure is studied by Rietveld/MEM analysis. It reveals that the structural change of Cs₂Au₂Br₆ by applying pressure occurs basically at electron level, such as valence state change and chemical bonding, which may be called the electronic phase transition.