First-principles study on the electronic structure and optical properties of T12Cd2（SO4）3 and Rb2Cd2（SO4）3

With the help of ab initio full-potential linearized augmented plane wave （FPLAPW） method, calculating the electronic structure and linear optical properties is carried out for XCd2（SO4）3 （X =Tl, Rb）. The results show that Tl2Cd2（SO4）3 （TlCdS） has a larger band gap than Rb2Cd2（SO4）3 （RbCdS） and the energy bands for RbCdS are more dispersive than those of TlCdS. From their partial densities of states （PDOS）, we have observed that the hybridization between S ionic 2p and O atomic 2p orbitals forms SO4 ionic groups. The remarkable difference between RbCdS and TlCdS is, however, the degree of hybridization between cation （Tl and Rb） and its surrounding oxygen atoms. In the view of quantum chemistry, the strong p-d hybridization indicates the existence of their cation ionic bonds （Cd-O, Rb-O, and Tl-O）. The calculations of TlCdS and RbCdS show their optical properties to be less anisotropic. Their anisotropies in the optical properties mainly occur in a low photon energy region of 5-16 eV.     

F·伦敦:和"能量子"同年降生的低温物理学家

拟就弗里茨·伦敦这位为人知之甚少但颇具特色的低温物理学家的生平和业绩，作一简要的介绍．     

氟诺喹酮类药物分子抗肺炎克雷伯氏菌的结构活性关系研究

利用主成分分析和分层聚类分析方法研究了具有抗肺炎克雷伯氏菌的氟诺喹酮类药物分子的结构活性关系．主成分分析方法表明变量ELUMO、ΔEHL、μ、Q3、Q5、QA、lgP、MP、MR能够有效地对抗肺炎克雷伯氏菌的氟诺喹酮类药物进行分类．分层聚类方法和主成分分析方法的结果一致．这表明两种方法都能够对新的具有抗肺炎克雷伯氏菌的氟诺喹酮类药物的分类提供一个可信的规律．利用主成分分析法和分层聚类分析法对其他4个氟诺喹酮类药物分子进行分析，结果都表明有三个药物分子具有较强的抗肺炎克雷伯氏菌活性，此结果和临床结果相吻合．     

Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2

Full potential linearized augmented plane wave （FPLAPW） method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anlsotropy in the imaginary part ε2（w） and real part εl（w） of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imagnary part of the dielectric function.     

木质素类吸附剂的研究进展

木质素是植物的主要成分之一,由苯基丙烷单元随机聚合而成,在木质素结构中有很多活性功能基团.取代的苯基丙烷单元聚合后与纤维素和半纤维素-起构成植物的主要骨架.本文对近年来木质素类吸附剂,主要是基于木质素的活性炭和离子交换树脂的制备和应用做一综述,并对木质素类吸附剂的今后的研究发展做了简要的分析.     

A New One-dimensional Dicyanamide Bridged Zinc(II) Complex Containing Nitronyl Nitroxide Radicals:Synthesis,Crystal Structure and Magnetic Properties

A new one-dimensional dicyanamide bridged zinc(II) complex containing nitronyl nitroxide radicals Zn(NO3)(NIT-1'-MeBzIm)(dca)n·(H2O)n(NIT-1'-MeBzIm = 2-{2'-(l'-me-thyl)benzimidazolyl}-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide, dca = dicyanamide anion) has been prepared and structurally characterized by single-crystal X-ray diffraction.The complex crystallizes in triclinic, space group P1, with a = 7.428(3), b = 9.839(3), c = 16.708(6), α = 93.270(4), β = 101.642(4), γ = 100.632(4)°, C17.5H21N8O5.5Zn, Mr = 496.79, V = 1169.7(7) 3, Dc = 1.411 g/cm3, μ(MoKα) = 1.096 mm-1, Z = 2, F(000) = 512, R = 0.0583 and wR = 0.1663 for 4295 observed reflections with I > 2σ(I).X-ray analysis reveals that the zinc(II) ion is six-coordinated with a distorted octahedral geometry.These units develop as 1D species where dicyanamide ligands bridge zinc(II) ions.In addition, molecules are linked by π-π piling interactions to form 1-D double-chains.Magnetic investigation indicates that the weak intramolecular interactions are antiferromagnetic with J =-0.27 cm?1, where the spin Hamitonian is defined as H =-2∑i,jJi,jSiS within the complex.     

敏锐的科学思想和崇高的人文精神——纪念劳厄诞辰130周年

简要地介绍了劳厄的卓越科学贡献及其产生的深远影响，以及他爱憎分明的崇高品德等，并由此揭示了这位伟大的科学大师所留给后人的深刻启示．     

不同正交异性材料界面上的扩展裂纹问题

本文用复变函数论的方法,对在不同正交异性材料结合面上扩展的具有任意自相似指数的断裂动力学问题,导出了解的一般表示,给出了一般解法.应用本文方法可以迅速将所论问题化为Riemann-Hilbert问题,并可以相当简单的得到问题的闭合解.作为实例,文中对若干问题进行了求解.利用本文解,通过叠加,可以求得任意复杂载荷问题的解析解.     

一种测量无规则裂缝宽度的量化模型与实现

建立了一种测量无规则裂缝宽度的量化模型,提出了一种真伪裂缝区域分割新方法.该方法通过边缘检测并利用形态学膨胀运算,在待测裂缝的两侧边缘区域选取近似等量的目标像素和背景像素后,设置门限以自适应选取最佳分割阈值,提取出裂缝区域,进而提取裂缝的走势及边缘像素,用建立的量化模型,即可实现宽度测量.该测量方法能有效克服裂缝图像的噪音较大、裂缝不规则等弊端,去除裂缝图像的伪裂缝区域,测量结果的重复准确度在0.1mm以内.实验结果表明,该方法有效地实现了裂缝宽度的准确测量,具有较强的适应性.     

如何确定自聚焦透镜的镜内截距

本文从矩阵公式出发,通过对自聚焦透镜镜内虚、实截距的分析,给出一种测量聚焦常数g的方法,并确定出透镜加工过程的尺寸修正量。如采用分子散射法已测得g,则可利用本文导出的公式来做中心折射率测量。