关于S概周期调和函数

本文将给出S概周期调和函数的两个定理     

原子体系近核区电子波函数振幅(Ⅰ)——离化态原子高能光电离过程

本文具体地阐述近核区波函数和高能光电离截面的关系。根据相对论自洽场理论,计算各种离化态铁原子和铀原子的近核区波函数和光电离截面。计算结果表明:光电离截面比值函数随着光子能量的增加规则平缓变化,在光子能量约大于10¹keV以后,其和相应的近核区波函数振幅平方比的精度在千分之几的范围内。     

60keV质子辐照对TiNi记忆合金薄膜马氏体相变的影响

 利用磁控溅射的方法在氧化后的单晶Si基片上制备了TiNi形状记忆合金薄膜，利用示差扫描量热法和原位X射线衍射研究了薄膜的马氏体相变特征。通过60keV质子注入（辐照）薄膜样品研究了H+离子对合金薄膜马氏体相变特征的影响，结果表明氢离子注入后引起了马氏体相变开始Ms和结束点Mf以及逆马氏体相变开始As和结束温度Af的下降，而对R相变开始Rs和结束温度Rf影响不大。掠入射X射线衍射表明H+离子注入后有氢化物形成。H⁺离子注入形成的氢化物是引起相变点的变化的主要因素。     

关于无界无限维商品空间上的生产经济均衡

本文研究了无界无限维商品空间上的生产经济均衡的存在性．虽然我们把商品空间看成是Ｒｉｅｓｚ空间，但并没有在它的正锥上作任何内部假设．同时我们的结果也为现代企业或公司从事经济预测、制订生产计划、改善经营管理、提高劳动生产率以及优化经济机制提供了理论依据．     

硫化锌掺钴对电子结构和光学性质的影响

根据密度泛函理论对钴掺硫化锌周围的品格进行了结构优化,计算得到了钴杂质周围的晶体结构、电子态密度分布和吸收光谱.计算结果表明,由于Co原子掺入ZnS晶格常数减小,导致晶格畸变;带隙变窄;吸收峰展宽至更长波长区域.     

Large second-order optical nonlinearities of s-triazine derivatives: View from micro molecules to macro crystals

Organic nonlinear optics (NLO) is also called mo-lecular nonlinear optics. In recent years organic mate-rials have been intensively studied because of their large NLO coefficients and structural diversities[1―3]. Second harmonic generation (SHG) is a bas…     

Synthesis of TiO2–SiO2/polymer core–shell microspheres with a microphase‐inversion method

A novel microphase‐inversion method was proposed for the preparation of TiO₂–SiO₂/poly(methyl methacrylate) core–shell nanocomposite particles. The inorganic–polymer nanocomposites were first synthesized via a free‐radical copolymerization in a tetrahydrofuran solution, and the poor solvent was added slowly to induce the microphase separation of the nanocomposite and result in the formation of nanoparticles. The average particle sizes of the microspheres ranged from 70 to 1000 nm, depending on the reaction conditions. Transmission electron microscopy and scanning electron microscopy indicated a core–shell morphology for the obtained microspheres. Thermogravimetric analysis and X‐ray photoelectron spectroscopy measurements confirmed that the surface of the nanocomposite microspheres was polymer‐rich, and this was consistent with the core–shell morphology. The influence of the synthetic conditions, such as the inorganic composition and the content of the crosslinking monomer, on the particle properties was studied in detail. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 3911–3920, 2006     

遗传算法在构象搜寻中的应用

遗传算法是一种模仿自然进化进程的新颖的启发式优化方法。通过它，人们可以在计算机上对所需的各种问题实施进化操作，最终产生理想的结果。遗传算法现已被广泛于计算机辅助设计、工程设计、系统模拟等领域并取得了极大的成功。本文拟对遗传算法在对大、中、小分子的构象搜寻中的应用作一较全面的综述。     

铜基催化剂的结构、物性及其对混合碳四选择加氢反应的催化性能

 用XRD，XPS，SEM和H2－TPR等手段研究了铜基负载型催化剂的结\r\n构和物性及其对混合碳四加氢脱炔的催化性能．结果表明，在负载铜催\r\n化剂中加入一定量的Co可提高催化剂的加氢脱炔活性，而Co含量较少时\r\n加入少量的Ce也能提高催化剂的活性和选择性．Cu和Co之间存在着相互\r\n协同作用，使得活性组分在催化剂表面偏析，CuO在催化剂表面呈非晶\r\n相分散状态，催化剂颗粒粒径变小，催化剂更容易被还原，从而改善了\r\n催化剂的催化性能．     

SYNTHESIS, STRUCTURE AND ELECTROCHEMICAL STUDIES ON SINGLE MoFe_3S_4 AND WFe_3S_4 CUBANE-TYPE CLUSTER COMPOUNDS*

Single cubane-like clusters, MFe_3S_4(R_2dtc)_5 (M=Mo, R_2=—(CH_2)_4—, Bz_2; M=W, R_2=Me_2, —(CH_2)4—; dtc=dialkyldithiocarbamate) were synthesized by assembly reaction of (NH_4)_2MS_4 (M=Mo, W), FeCl_2 with R_2dtcNa (or NH_4) in DMF. The structure, IR, EPR and cyclic voltammogram are described and discussed. MoFe_3S_4(C_4H_8dtc)_5 was also obtained from the conversion of linear cluster Fe(DMF)_6[(FeCl_2)_2MoS_4] in the presence of C_4H_8dtc NH_4. Both clusters MoFe_3S_4(C_4H_8dtc)_4·2C_2H_5CN and WFe_3S_4(C_4H_8dtc)_5·2DMF crystallize in the monoclinic space group C2/c with a=12.544(2), (Mo-cluster), 12.533(4) (W-cluster); b=20.478(4), 20.121(6); c=19.582(7), 19.659(2);β=102.82(2), 102.96(3)°; and Z=4, 4. Their structures were refined to R=0.057 and 0.064 with use of 2690 and 2179 reflections (ι>3Q(I)), respectively. Many similarities in structure for Mo and W clusters indicate that both Mo and W play a very similar role in the clusters.