SiO2分子的基态(X1A1)结构与分析势能函数

应用群论及原子分子反应静力学方法推导了SiO2分子的电子态及其离解极限,采用B3P86方法,在6-311G**水平上,优化出SiO2基态分子稳定构型为单重态的C2V构型,其平衡核间距Re=RSi-O=0.1587 nm,∠OSiO=111.2°,能量为-440.4392 a.u..同时计算出基态的简正振动频率:对称伸缩振动频率v(B2)=945.4cm-1,弯曲振动频率v(A1)=273.5 cm-1和反对称伸缩振动频率v(A1)=1362.9cm-1.在此基础上,使用多体项展式理论方法,导出了基态SiO2分子的全空间解析势能函数,该势能函数准确再现了SiO2(C2V)平衡结构.     

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.     

大锥角光纤探针的制备

用熔拉法、腐蚀法、管腐蚀法、熔拉-腐蚀法、激光消融法等制备了光纤探针,对其外形进行了分析比较.熔拉法制作的探针,锥形过渡区细长,并且获得的探针锥角不大(8°～35°).腐蚀法与管腐蚀法可以使探针的锥形过渡区短,损耗小,锥角大(15°～65°),但在制备更大的锥角光纤探针时,表面开始变得粗糙.拉伸-腐蚀的方法制作光纤探针存在一个变锥度区.激光消融腐蚀法容易获得大锥角的探针,并且表面光滑.     

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．     

光纤探针传输效率的研究

用实验方法测量了光纤探针的传输效率随光纤圆锥角的变化关系,给出了传输效率曲线。通过测定探针传输效率的实验可以看到,只要光纤探针的锥角在30°~55°范围内,就具有高透过率、高分辨率纳米微探针。测量了传输效率与光波波长的关系。     

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．