Ferrimagnetic coupling in oxamido-bridged Mn(II)Cu(II) compounds: a combined CASPT2 and DDCI study

Multiconfigurational perturbation theory (CASPT2) and difference dedicated configuration interaction (DDCI) are applied to study the ferrimagnetic coupling in an oxamido-bridged Mn(II)Cu(II) molecular species. CASPT2 reproduces the experimental coupling very well. From the partition of the CASPT2 energy, the most important contributions to the coupling are established. Spin populations are calculated with DDCI. The successive improvement of the N-electron wave function allows us to analyse the contributions to the spin delocalization.     

A Popov-theory-based survey on digital control of infinite-dimensional systems with unboundedness

This paper represents a Popov-theory-based assessment of thecurrent status of the digital control of infinite–dimensionalsystems with certain unboundedness in control and/or observation,summarizing some results and indicating which, in the authors'opinion, would be the promising directions for future research.     

An adaptive control scheme for a continuous plant under Known output delay, unmodelled dynamics, and input saturation

This paper deals with robustness of adaptive control of continuoussystems subject to known output delay, input saturation, unmodelledlinear dynamics, and bounded disturbances. A simple gradient-typealgorithm with a relative deadzone is used. The relative deadzoneis built with an estimated contribution of the unmodelled dynamicsto the system output. The basic tool used for stability androbustness analysis is Gronwall's lemma.     

A correlation between the order parameters of rigid solutes dissolved in two nematic solvents and in a mixture of them

The orientational data of four rigid solutes dissolved in the nematic solvents ZLI1132, EBBA and in a 55wt% ZLI1132 + EBBA mixture have been obtained from proton NMR spectra at different temperatures and used to find a relationship between the solute order in the two nematics and in their mixture. A crossed comparison of the data shows that a simple linear relation, where the normalized weights of the combination are coincident with the molar fractions of ZLI1132 and EBBA in the mixture, gives excellent agreement independently of the solutes and temperatures. Consideration is given to the possibility of a generalization of the results to any mixture of two nematics.     

Ethnic Preferences and Residential Segregation: Theoretical Explorations Beyond Detroit

We are strongly supportive of Fossett's theoretical approach and modeling methodology, which uses computational methods to perform thought experiments that generate compelling insights into the enigma of persistent residential segregation in the U.S. We also agree with his theoretical results, which challenge the prevailing view among demographers that institutional discrimination is the essential cause. However, we think he did not go far enough. Fossett limited his analysis to a narrow region of the parameter space that corresponded to conditions observed in one city at one time. This precludes generalization to other times and places and exploration of theoretically motivated “what if” scenarios that trespass beyond the Detroit city limits. When we extended the parameter space, we noticed two interesting results. First, Fossett's “paradox of weak minority preferences” requires qualification. Disproportionate in-group preferences among minorities are indeed segregation-promoting, not integration-promoting, but they generally have less impact on segregation than the in-group preferences of the majority. Second, not only are exclusionary practices and institutional discrimination not necessary for segregation (as Fossett demonstrates), we show that in certain regions of the parameter space they are not even sufficient.     

Ho2(Co,Si)17化合物的结构与磁晶各向异性

用三弧Czochralski法和真空电弧熔炼法制备了Ho2Co17-xSix化合物.通过X射线衍射和磁性测量手段研究了化合物的结构与内禀磁性.重点讨论了磁晶各向异性和自旋重取向转变.实验结果表明,Ho2Co17为Th2Ni17型六角结构,在0.5≤x≤3的化合物均为Th2Zn17型菱方结构,能够获得单相2:17型化合物的最大Si含量是x=3.在x≤2的浓度范围,化合物的易磁化方向垂直于c轴.随Si含量增加,化合物的居里温度和Co原子平均磁矩单调减少.根据Ho2Co17-xSix化合物的居里温度和自旋重取向温度,获得了磁相图.根据热磁曲线,确定了温度补偿点.在Ho2Co17化合物中观察到了在1005 K发生自旋重取向转变.     

79Kr高自旋超形变的观测

通过５５Ｍｎ（３０Ｓｉ,αｐｎ）反应布居了７９Ｋｒ的高自旋态．用ＧＡＳＰ阵列配以由４０个ΔＥ×ＥＳｉ（Ａｕ）望远镜所组成的带电粒子球实现γγγ－带电粒子符合测量．观测到由相对强度为（２．７±０．３）％的８条级联γ跃迁所组成的７９Ｋｒ高自旋超形变转动带．除了在转动频率ω＞０．９５ＭｅＶ处急剧下降外,该带的动力学转动惯量近乎常数（22ñ2／ＭｅＶ）并被解释为具有四极形变参数β２＝０．５１以及本征侵入组态为π５０ν５１． High-spinstates in 79Kr were populated via the fusion evaporation reaction 55Mn (30Si,αpn)at 130 MeV.Promptγ γγ charged particle coincidences were measured by using the GASP array in conjunction with the ΔE×E Si(Au) charged particle ball.Asu perdeformed band consisting of 8 γ ray transitions with an intensity of (2.7±0.3)% has been indentified in 79Kr.The dynamic moment of inertia for the band is nearly constant at approxately 22ñ2/MeV below arotational frequency of 0.95 MeV...     

运用密度泛函活性理论的信息论方法研究苯并富烯衍生物的芳香性

文献中已有越来越多的芳香性体系被发现,同时也有越来越多的芳香性指标被提出来,但是如何解释芳香化合物稳定性的起源以及理解芳香性的本质仍然是当今理论化学中一个悬而未决的难题。运用我们新近提出的密度泛函活性理论信息论方法,不久前我们曾对一系列富烯衍生物进行了系统研究并得到了一个全新的认识。本文进一步探讨苯并富烯衍生物的芳香性行为,目的在于考察一个或多个苯环与富烯连接之后其芳香性发生变化的情况。运用香农熵,费舍尔信息,Ghosh-Berkowitz-Parr熵,Onicescu信息能,信息增益,以及相对Rényi熵六个信息量,和四种芳香指标,ASE,HOMA,FLU和NICS,我们系统地研究了信息量和芳香性指标在单、双、三苯并富烯衍生物中的相关性。我们发现,不管是否有苯环与富烯相连,芳香指标和信息量的交叉相关性都是一样的。这表明,虽然苯环本身具有芳香性,但苯环与富烯相连并不能改变富烯的芳香性与反芳香性本质。苯并富烯衍生物与富烯衍生物的芳香性和反芳香性一致。苯并富烯衍生物的芳香性和反芳香性完全取决于富烯本身的芳香性和反芳香性。这些结果为认识和理解复杂体系芳香性和反芳香性起源和本质将提供有益的启示。     

蒙药新-Ⅱ中微量硒的测定

采用硒 -硫氰酸钾 -罗丹明 B-明胶 - OP体系分光光度法测定蒙药新 - 中微量硒。其含量为 6 .6—7.3μg· g-1 ,回收率为 94 %— 95 %。     

非磁性替代原子对Ce2Co17居里温度和饱和磁化强度的影响

用真空电弧熔炼法制备了Ｃｅ２Ｃｏ１７－ｘＭｘ（Ｍ＝Ｇａ,Ａｌ和Ｓｉ）化合物。通过Ｘ射线衍射和磁性测量手段,研究了非磁性替代原子Ｇａ,Ａｌ和Ｓｉ的加入对Ｃｅ２Ｃｏ１７化合物的剧里温度和饱和磁化强度的影响,其中Ｓｉ在Ｃｅ２Ｃｏ１７化合物中的固溶度最小,并使居里温度和饱和磁化强度下降幅度最大。