Spin polarization effect for Tc2 molecule

Density functional method (DFT) (B3p86) of Gaussian98 has been used to optimize the structure of the Tc_2 molecule. The result shows that the ground state for Tc_2 molecule is an 11-multiple state and its electronic configuration is {}^{11}Σ_g^-, which shows the spin polarization effect of Tc_2 molecule of a transition metal element for the first time. Meanwhile, we have not found any spin pollution because the wavefunction of the ground state does not mingle with wavefunctions of higher energy states. So, that the ground state for Tc_2 molecule is an 11-multiple state is indicative of the spin polarization effect of Tc_2 molecule of a transition metal element: that is, there exist 10 parallel spin electrons. The non-conjugated electron is greatest in number. These electrons occupy different spacious tracks, so that the energy of Tc_2 molecule is minimized. It can be concluded that the effect of parallel spin of the Tc_2 molecule is larger than the effect of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell--Sorbie potential functions with the parameters for the ground state {}^{11}Σ_g^- and other states of Tc_2 molecule are derived. Dissociation energy D_e for the ground state of T_{c2} molecule is 2.266eV, equilibrium bond length R_e is 0.2841nm, vibration frequency ω_e is 178.52cm^{-1}. Its force constants f_2, f_3, and f_4 are 0.9200aJ·nm^{-2}, --3.5700aJ·nm^{-3}, 11.2748aJ·nm^{-4} respectively. The other spectroscopic data for the ground state of Tc_2 molecule ω_eχ_e, B_e, α_e are 0.5523cm^{-1}, 0.0426cm^{-1}, 1.6331×10^{-4}cm^{-1} respectively.     

环境对MgB_2氧化过程中MgO晶须生长形状的影响

用扫描电镜研究了在 Mg B2 氧化过程中环境对 Mg O晶须生长形状的影响。仅有 Mg B2 时 ,在 80 0℃左右空气气氛中 ,可生长出纳米尺寸的 Mg O晶须。若把 Mg B2 添加到氧化铝陶瓷基体中 ,则生长成竹节状晶须。Mg O晶须生长形状的差别可能是由于氧浓度以及位错等因素造成的。     

The effect of micro-morphology of Bi2O3 on catalytic properties of Co/Bi catalyst for wet air oxidation of acetic acid

The novel phase transfer catalysts S-8 [4-(dimethyloctylammonium) propansultan] and DB-X [1,4-bis(triethylmethylammonium)benzene dibromide] were synthesized and employed for high conversion synthesis of dichlorocyclopropane from various olefins.This revised version was published online in December 2005 with corrections to the Cover Date.     

凸合成模糊对策的模糊稳定集

本建立了凸合成模糊对策的模型，并得到了凸合成模糊对策的模糊稳定集，可由子对策的模糊稳定集表达出来。从而解决了凸合成模糊对策的解的结构问题。     

An improved On-Surface Radiation Condition for acoustic scattering problems in the high-frequency spectrum

This Note addresses the derivation of an improved On-Surface Radiation Condition for the numerical solution of the exterior Helmholtz equation at high-frequencies. This condition is built as an approximation of the Neumann-to-Dirichlet map by using a local regularization of its principal classical symbol in the gliding zone for modelling the creeping waves. The numerical simulation of this pseudodifferential operator is efficiently realized with a linear cost according to the dimension of the boundary element approximation space using suitable complex Padé approximants. A numerical example is provided. To cite this article: X. Antoine et al., C. R. Acad. Sci. Paris, Ser. I 340 (2005).     

Comment on: “Confined states in two-dimensional flat elliptic quantum dots and elliptic quantum wires” [Physica E 11 (2001) 345]

We argue that the two-dimensional elliptic quantum dot problem with finite barrier cannot be exactly solved, contrary to a recent assertion (van den Broek and Peeters, Physica E 11 (2001) 345. We also prove it explicitly by numerically calculating the correct energy spectrum.     

70K温区混合工质分凝分离循环节流制冷机实验研究

混合工质节流制冷机正在许多方面获得越来越广泛的应用。文中设计了一种新型的混合工质分凝分离循环 ,建立了实验系统 ,并在 70 K温区进行了实验。实验结果表明 ,节流制冷机可以达到 6 5 .3K的低温 ,并在 72 K温度提供 1W的制冷量 ,输入功率为 5 0 0 W。     

Spectral Anomalies in the Fraunhofer Diffraction Pattern

We study the spectral characteristics theoretically and experimentally in the Fraunhofer diffraction pattern formed by the diffraction of a spatially coherent, polychromatic light through a slit. It is found that the spectrum in some diffraction directions close to the singular direction is redshifted, compared to the spectrum of the incident polychromatic light, and blueshifted in other directions, and splits into two lines at the singular direction. We show that the experimental results are consistent with the theoretical expectations.     

Internet中的物理资源

对Internet中的物理资源进行了较系统的介绍，主要内容有：综合物理网站、物理期刊网站和物理教学网站，其中重点介绍了美国和欧洲主要国家的物理网站和物理期刊网站，利用这些物理站点，可以方便的进行文献检索、物理会议查询，物理教学相关资料的查询和世界各大学物理系的查询；可以方便快捷的了解当今世界各国的物理教学学科研的最新进展，文中对各个物理站点的使用方法都一一做了详细的介绍，以方便读者使用。     

Study on the Binding Characteristic of S-Naproxen Imprinted Polymer and the Interactions between Templates and Monomers

S-naproxen imprinted polymer was prepared with acrylamide as a functional monomer, 1,4-butanediyl diacrylate as a new kind of crossliner, and 2,4,6-trimethylbenzoylphenyl-phosphinic acid ethyl ester as photoinitiator. Their UV and IR spectra were applied to study the interactions between the template and the monomer. Binding experiments showed that the S-naproxen imprinted polymer had better recognition capability for the template than that of a blank polymer. The adsorption distribution coefficient KD of S-naproxen on molecularly-imprinted polymer was 153.2 g/mL, and the separation factor was 1.95 when the initial concentration of substrate was 2.0 mmol/L. Scatchard curves suggested that there were two classes of binding sites in the imprinted polymer and only one class in the blank polymer. Computer simulation using Hyperchem showed the existence of the interactions between the template and the functional monomer as well as the models of the complexes formed by the template and the monomer.