钐(Ⅱ)类卡宾CH_3SmCH_2X(X=Cl、Br和Ⅰ)促进乙烯环丙烷化反应途径的理论研究(英文)

用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。对三种不同的钐的SS试剂CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)分别和CH_2CH_2反应的各反应物、中间体、过渡态和产物构型的全部结构几何参数进行了优化,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。结果表明：CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)与CH_2CH_2环丙烷化反应按亚甲基转移通道(通道A)和卡宾金属化通道(通道B)都可以进行,与锂类卡宾的反应机理相同,只是按亚甲基转移通道(通道A)进行反应较容易一些,而且此反应在较低的温度下就可以发生。     

The Casimir effect of Reissner-NordstrSm black hole

The stress tensor of a massless scalar field satisfying a mixed boundary condition in a （1 ＋ 1）-dimensional Reissner- Nordstrom black hole background is calculated by using Wald＇s axiom. We find that Dirichlet stress tensor and Neumann stress tensor can be deduced by changing the coefficients of the stress tensor calculated under a mixed boundary condition. The stress tensors satisfying Dirichlet and Neumann boundary conditions are discussed. In addition, we also find that the stress tensor in conformal flat spacetime background differs from that in flat spacetime only by a constant.     

关于不含k-C-圈的n阶r-一致超图的若干结果

主要讨论了不含k-C-圈的n阶r-一致超图,对不同的k,分别得出了它的极大边数的一个下界,并且得出在有些情况下它的下界是最大的.另外,我们得到了Krn含k-C-圈的一个充分必要条件.     

Eu2-xPbxRu2O7中的金属-绝缘体相变和自旋玻璃态行为

通过对Eu2-xPbxRu2O7(x=0.0, 0.2, 0.4, 0.6, 0.8, 1.0和1.8)系列样品的结构、电阻和磁化率的观测,结果发现,随着Pb替代浓度x值的增加,样品的电阻率逐渐减小,系统在x=0.8附近发生了金属-绝缘体(M-I)相变;Ru4+的局域磁矩及其自旋玻璃冻结温度TG也随之降低. 在该体系中,Pb2+对Eu3+的部分替代使样品中载流子浓度增加,Pb的6p能带与Ru 4d电子的T2g能带混合,能带得以拓宽,Ru 4d电子的巡游性增强,导致该体系物性的系列变化.     

中间层Re的加入对覆膜钡钨阴极性能的改善

研究了一种新型的覆膜钡钨阴极——双层膜(Os-W/Re膜)钡钨阴极.对这种新型阴极的发射性能进行了测试，重点对其老炼前后表面薄膜的微观形貌进行了分析，表明中间层Re膜的加入使覆膜钡钨阴极的性能得到了改善.通过对Os-W双元合金膜钡钨阴极和Os-W/Re双层膜钡钨阴极发射特性的比较，发现Os-W/Re双层膜阴极的直流发射性能好于Os-W合金膜阴极.对两种阴极激活后发射表面的X射线光电子能谱分析表明，Os-W/Re双层膜阴极激活后表面形成的三元合金膜是其发射特性优于Os-W合金膜阴极的主要原因.应用扫描电子显微镜分析比较两种阴极激活老炼后的表面状态，结果表明：Os-W合金膜阴极在老炼一段时间后，其表面薄膜出现开裂，这会导致阴极发射均匀性下降；而Os-W/Re双层膜阴极在同样老炼条件下，发射表面薄膜均匀并保持完整，从而确保覆膜钡钨阴极发射均匀性和工作可靠性. 关键词： 双层膜钡钨阴极 Os-W/Re膜 Os-W膜 薄膜开裂     

不同方法制备的CO2-3替换磷灰石固溶体晶体化学的FTIR研究

采用不同方法制备了CO2-3替换的磷灰石固溶体,利用FTIR结合XRD对其进行了晶体化学研究,结果表明均相沉淀法制备的碳羟磷灰石(CHAP)属B型替换且替换方式是[CO3·OH]四面体替换[PO4]四面体;固相离子交换法制备的CHAP属A型替换且替换方式是[CO3]三角形配位体替换通道位置的OH-;固相反应法制备的碳氟磷灰石(CFAP)属B型替换,其替换方式是[CO3·F]四面体替换[PO4]四面体;sol-gel法制备的CHAP属AB混合型替换,其Ψ3分裂为Ψ3-1,Ψ3F,Ψ3-4.高斯函数法拟合表明Ψ3F峰是A型替换的Ψ3-2与B型替换的Ψ3-3的叠合.当WCO2-3＜3.34%时,随CO2-3含量增加,A型替换量增大,且当WCO2-3=3.34%时达最大值,当3.34%＜WCO2-3＜7.52%时,随CO2-3含量增加,B型替换量增大,且当WCO2-3= 7.52%时亦到饱和.     

准二维无序系统的电子结构

对形如N_t×N_l型准二维无序系统，只考虑格点之间的最近邻跳跃积分，采用特殊的格点编号方案，在单电子近似下，系统的哈密顿量可表示为简明对称矩阵，借助豪斯荷尔德变换将其约化为对称三对角矩阵，再利用负本征值理论及传输矩阵等方法,对系统态密度、局域长度及电导等电子结构特性进行数值计算. 重点研究了准一维四平行链和五平行链无序系统， 将结果与一维单链、准一维双链及三链系统进行对比，发现随维度的增加，系统的能带有所展宽，能态密度分布发生很大的变化，其峰值数量呈偶数规律增加. 并且在能带中心处存在有局域长度大于系统大小的扩展态，处于这些态下的系统具有较大电导. 从单链到多链，相当于扩大了系统的关联范围，使系统出现了类似非对角长程关联的行为. 关键词： 准二维无序系统 态密度 局域长度 电导     

A solar radio moving type IV burst of expanding arches type involving multi-sources

A complex solar radio moving type IV burst was observed on 23 September 1998 with the broadband (1.0–2.0 GHz and 2.6–3.8 GHz) spectrometers with high temporal and spectral resolutions at National Astronomical Observatories of China (NAOC). Comparing to the high spatial resolution data of Siberian Solar Radio Telescope (SSRT), we find that this burst is a rare type of moving type IV burst which is caused by the expanding arches, and the spatial structure oscillations of the radio sources are related with the time structure pulsations of the radio emission. Furthermore, the burst is associated with the multiple quasi-periodic long-term pulsations, and this suggests the existence of multi-scale magnetic structures in a large expanding coronal arch. We think the moving type IV burst is due to the synchrotron emission of the energetic electrons trapped in the expanding arch, and the multiple quasi-periodic pulsations are due to the second harmonic plasma emission.     

Modelling for the planning and management of bed capacities in hospitals

The internal dynamics of a hospital represent a complex non-linear structure. Planning and management of bed capacities must be evaluated within an environment of uncertainty, variability and limited resources. A common approach is to plan and manage capacities based on simple deterministic spreadsheet calculations. This paper demonstrates that these calculations typically do not provide the appropriate information and result in underestimating true bed requirements. More sophisticated, flexible and necessarily detailed capacity models are needed. The development and use of such a simulation model is presented in this paper. The modelling work, in conjunction with a major UK NHS Trust, considers various types of patient flows, at the individual patient level, and resulting bed needs over time. The consequence of changes in capacity planning policies and management of existing capacities can be readily examined. The work has highlighted the need for evaluating hospital bed capacities in light of both bed occupancies and refused admission rates. The relationship between occupancy and refusals is complex and often overlooked by hospital managers.