Potential energy surfaces of ozone in the ground state

Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q {\it ab initio} calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C离解能;空气;能量表面;地面ozone, potential energy surface, barrier, dissociation energyProject supported by the National Natural Science Foundation of China (Grant Nos~10376021 and 10676025), and the Scientific Research Fund of Sichuan Provincial Education Department, China (Grant No~2006A131).2006-10-08Equilibrium parameters of ozone, such as equilibrium geometry structure parameters, force constants and dissociation energy are presented by CBS-Q ab initio calculations. The calculated equilibrium geometry structure parameters and energy are in agreement with the corresponding experimental values. The potential energy function of ozone with a C2v symmetry in the ground state is described by the simplified Sorbie-Murrell many-body expansion potential function according to the ozone molecule symmetry. The contour of bond stretching vibration potential of an O3 in the ground state, with a bond angle （θ） fixed, and the contour of O3 potential for O rotating around O1-O （R1）, with O1-O bond length taken as the one at equilibrium, are plotted. Moreover, the potentials are analysed.     

X射线光栅相位成像的理论和方法

通过对X射线光栅相位衬度成像实验装置的理论分析,提出了光栅位移曲线的表达式,推导出了X射线光栅相位衬度成像方程.根据该成像方程,提出了基于光栅成像相位提取方法.这些理论结果将简化光栅相位衬度成像实验步骤,提高信息获取效率,并为X射线光栅相位衬度成像和计算机断层成像的结合,进一步提出光栅相位衬度CT的简化理论奠定基础. 关键词： X射线 相位衬度成像 光栅衍射 Talbot效应     

取代基对卟啉类化合物三阶非线性光学特性的影响

主要采用吸收光谱、荧光光谱和皮秒Z-扫描等实验方法研究了三种不同取代基的卟啉化合物5,10,15,20-四对羟基苯基卟啉[T(4-HP)P]、5,10,15,20-四对酯基苯基卟啉[T(4-EP)P]和5,10,15,20-四对溴苯基卟啉[T(4-BrP)P]的光学及非线性光学性质,并从离域电子共轭结构理论和共振、非共振增强理论进行了分析。结果表明,强给电子基团取代的T(4-HP)P的吸收和荧光发射带比弱给电子基团取代的T(4-EP)P及吸电子基团取代的T(4-BrP)P有明显红移;三种样品均具有正的三阶非线性极化率χ(3),强的给电子能力和共振增强使得T(4-HP)P的三阶极化率比T(4-BrP)P增强了近两个量级,并在532 nm光激发时,χ(3)具有最大值6.81×10-10esu。     

十年级课程中关於光的干涉和衍射的概念

按照新的教学大綱,在“光的波动性”課題中包括着光的干涉和衍射的概念。这些概念可以用三節課來学習。现在介紹下述的教材分配计划: 第一節課 光的干涉的概念。第二節課 光在薄片中的干涉现象。第三節課 光的衍射的概念。光波的波長。如果教师能再多分配出一節課来学習这个课題,那么利用这一節課進行用衍射光栅測定     

μ~-介子在He~3原子核上的俘获

本文计算了μ介子在He~3核上俘获的几率、末态H~3核的角分布和极化。所采用的理论是带有重正化效应(包含弱磁矩及赝标项)的V-A普适弱作用理论。在计算中考虑了μ和He~3核在始态有极化及处于不同超精细态上的情况。在计算中假定了He~3核的基态是纯S态,这时忽略了由张量力以及其他自旋轨道耦合力引起的其他态。介子交换电流的效应也没有考虑。在以上这两个假定下,我们证明了俘获几率中只包含一个未知的原子核矩阵元,这个矩阵元恰好是原子核密度函数的富氏分量。利用μ介子(或电子)与He~3(或H~3)原子核的散射可以确定这个未知矩阵元。     

晶体表面畸变的X射线双晶衍射研究

本文介绍了表面畸变的晶体中X射线动力学衍射分层模型的计算原理和通过计算机模拟双晶摇摆曲线获得畸变层信息的方法,讨论了不同的双晶排列方式对摇摆曲线和模拟计算的影响,分析了畸变层内应变、损伤分布与摇摆曲线的关系,并以B⁺注入Si(100)晶片为例,给出了模拟结果。 关键词：     

基于时滞效应的随机微分投资与比例再保险博弈

金融市场不断发展,激烈的市场竞争使得相对绩效比较在保险机构的业绩评估中占据越来越重要的地位。考虑历史业绩对公司决策的影响,引入时滞效应,研究时滞效应对具有竞争关系公司之间最优投资策略和最优再保险策略的影响。运用随机最优控制和微分博弈理论,针对Cramér-Lundberg模型,得到了均衡投资和再保险策略,给出了值函数的显式解;然后进一步针对近似扩散过程,求得指数效用下均衡投资策略和比例再保险策略的显式表达。通过数值算例,分析了最优均衡策略随模型各重要参数的动态变化。结论显示：保险公司在决策时是否将时滞信息纳入考虑之中将大大影响其投资和再保险行为。保险公司考虑较早时间财富值越多,其投资再保险行为就表现得越趋向于保守和谨慎;与之相反,如果保险公司对行业间的竞争越看重,其投资再保险策略就越倾向于冒险和激进。     

具有随机删失数据的部分线性模型的拟合优度检验的渐近性质

研究随机删失部分线性回归模型的假设检验问题. 提出了一个检验统计量来检验数据是否满足一个部分线性回归模型, 它是基于残差的cusum过程的平方形式. 研究了零假设下和局部对立假设下检验统计量的渐近分布. 数值模拟表明该检验方法有好的检验功效.     

A user-friendly nano-CT image alignment and 3D reconstruction platform based on LabVIEW

X-ray computed tomography at the nanometer scale (nano-CT) offers a wide range of applications in scientific and industrial areas. Here we describe a reliable, user-friendly, and fast software package based on LabVIEW that may allow us to perform all procedures after the acquisition of raw projection images in order to obtain the inner structure of the investigated sample. A suitable image alignment process to address misalignment problems among image series due to mechanical manufacturing errors, thermal expansion, and other external factors has been considered, together with a novel fast parallel beam 3D reconstruction procedure that was developed ad hoc to perform the tomographic reconstruction. We have obtained remarkably improved reconstruction results at the Beijing Synchrotron Radiation Facility after the image calibration, the fundamental role of this image alignment procedure was confirmed, which minimizes the unwanted blurs and additional streaking artifacts that are always present in reconstructed slices. Moreover, this nano-CT image alignment and its associated 3D reconstruction procedure are fully based on LabVIEW routines, significantly reducing the data post-processing cycle, thus making the activity of the users faster and easier during experimental runs.     

北京谱仪在线系统

描述了北京谱仪在线系统的硬件设置和软件组成.这套在线系统同北京谱仪及其读出电子学联机运行,成功地获取了宇宙线数据,实现了各种图形显示与输出.