分子和金表面相互作用的第一性原理研究

从第一性原理出发利用密度泛函理论研究了 4 ,4′ 二巯基联苯分子和金表面的相互作用 ,并利用了前线轨道理论和微扰理论定量地确定了该相互作用能常数. By using density functional theory, we have investigated the interaction between a thiol-phenyl molecule (4-4′-dimercaptodibenzene) and a gold surface. The frontier orbit theory and the perturbation theory are also employed to determine quantitatively the constant of interaction energy. The results show that the bonding between the sulfur atom and the gold atoms corresponds mainly to the covalent bond and some molecular orbits are extended over the molecule and gold cluster which certainly give channels...     

“Г—环中存在强诣零根”的命题是错误的

本文针对Ｃｏｐｐａｇｅ与Ｌｕｈ的论文中定理５．４，用一个实例有力地指出该定理是错误的，这个实例指出，尽管任何一个结合环都有一个诣零根，但推广到Г－环中，并不是任何一个Г－环都有强诣零根，因而Г环决不是结合环的平行推广．     

圆锥曲线

1)重点：三种圆锥曲线的定义、标准方程、几何性质(包括范围、轴、顶点、焦点、离心率、准线，对于双曲线还有渐进线)及其应用；直线与圆锥曲线相交弦的中点轨迹问题；待定系数法、运动变化思想、数形结合思想的应用．     

Thermal Rate Constants of the N（^4S）＋O2（X^3∑g^-） → NO（X^2Ⅱ） ＋O（^3P） Reaction on the ^2A′ Potential Energy Surface

A quasiclassical trajectory study with the sixth-order explicit symplectic algorithm for the N（^4S）＋O2（X^3∑g^-） → NO（X^2Ⅱ） ＋O（^3P） reaction has been reported by employing a new ground potential energy surface. We have discussed the influence of the relative translational energy, the vibrational and rotational levels of O2 molecules on the total reaction cross section. Thermal rate constants at temperatures 300, 600, and 1000 K determined in this work for the reaction are 4.4 × 10^7, 1.8 × 10^10, and 3.1 × 10^11 cm^3mol^-1s^-1, respectively. It is found that they are in better agreement with the experimental data than previous theoretical values.     

对一道流行题的解法探讨

数形结合方法是重要的数学方法，特别是借助几何图形解决代数问题时使问题变得直观、形象和简捷．但是，具体问题皆有各自的不同情形，因此应该灵活地考虑问题的不同情形，有时必须进行严格的逻辑推理，否则可能会出现逻辑漏洞．有一道题颇为流行，解法众多，文[1]所用数形结合方法，     

La1-xNdxSrCoO4催化剂的合成及其催化性能

采用聚丙烯胺溶胶-凝胶法制备了类钙钛矿La1-xNDxSrCoO4(x=0.1～0.9)复合氧化物催化剂,考察了其对CO和C3H8的催化氧化活性,并运用XRD、IR和TPR等手段对催化剂进行了表征.结果表明,所制备的样品均具有K2NiF4型结构,适量Nd2O3的加入增加了LaSrCoO4的催化活性,使LaSrCoO4催化剂粒度变小、晶格畸变率变大及与氧的结合能力减弱,从而有利于CO和C3H8氧化活性的提高.     

A Calculation Approach to Elastic Constants of Crystallines at High Pressure and Finite Temperature

Elastic constants of Na and Li metals are calculated successfully for temperatures up to 350K and pressures up to 30GPa using a scheme without involving any adjustable parameter.Elastic constants are assumed to depend only on an effective pair potential that is only determined by the average interatomic distance.Temperature has an effect on elastic constants by way of charging the equilibrium.The elastic constants can be obtained by fitting the relationship between total energy and strain tensor using the new set of lattice parameters obtained by calculating displacement of atoms at the finite temperature and at a fixed pressure.The relationship between the effective pair potential and the interatiomic distance is fitted by using a series of data of cohesive energy corresponding to lattice parameters.     

关于江西省宜春市第三小学始创“三算结合”教学法的调查报告

“三算结合”教学法，即口算、笔算、珠算三结合教学法，自上世纪五、六十年代创始以来，就以其独特的魅力，在小学数学教育上发挥了巨大作用，也为珠算教育增添了光辉，更为后来珠心算的诞生奠定了一定基础。据有关资料记载，“三算结合”教学法始创于江西省宜春市第三小学的教改实验。为了解其初创始末，去年11月上旬，我们在会长王世福同志的带领下，     

中西医治疗子宫内膜异位症性不孕的现状

本文综述了近年来现代医学及祖国传统医学对子宫内膜异位症(EMT)导致不孕的发病机理及治疗方面进展的概况。     

磁共振法研究(Fe1-xCox)84Zr3.5Nb3.5B8Cu1纳米晶薄带的磁各向异性

铁磁共振(FMR)实验研究(Fe1-xCox)84Zr3.5 Nb3.5B8Cu1(x=0.0,0.2,0.4,0.6, 0.8)合金薄带的各向异性,易轴在薄带的横向方向,同等宽度样品的各向异性常数K′随Co掺杂量的增加而减小, K′值在4.67×10-5 J/m(x=0.0)到2.54×10-5 J/m4(x=0.8)之间.由于磁化率的虚部χ″(H)随磁场强度H非线性变化,在低场(0-12 mT)有一个与FMR信号强度相当的低场非共振信号.特别是对Fe84Zr3.5 Nb3.5B8Cu1合金薄带的磁化,在可逆磁化(0-2.0 mT)和趋近饱和磁化(9.0-12 mT)区域, dχ″/dH=0;不可逆畴壁移动过程中,交流磁化率虚部χ″(H)与磁场强度的n次方即Hn(n≥3)有关;在磁畴转动过程中χ″(H)正比于H2(瑞利区),(dχ″)/(dH)为常数;而且发现,有不可逆畴壁移动-磁畴转动三段交替变化的过程,此过程对应三种磁畴的消失过程.