Preparation and crystal structure determination of Eu27Ti20X2S54O12 (X ≈ I0.35 Cl0.65)

The structure of the new compound Eu₂₇T₂₀X₂S₅₄O₁₂ (X ≈ I_0.35 Cl_0.65), prepared by solid state reaction, contains _∞²[(Ti₄S₂O₄)(Ti₂S₁₀)_4/2] planes built up from rutile-like chains that cross perpendicularly. Two [TiS₆] octahedra separate the [Ti₄S₂O₄] clusters at the chain intersections. These planes are separated by a corrugated layer of [Ti₃S₈O₄] triplets of face-sharing Ti-centered octahedra. Five crystallographically independent europium ions are seven- to nine-coordinated.     

从矩阵迹关系过渡到算子迹关系的一个通用方法(Ⅱ)

周其生等人（１９９７年）给出了一个把半正定Ｈｅｒｍｉｔｅ阵的迹关系推广到正迹类算子的相应关系的通用方法。本文把上述通用方法推广到Ｓｃｈａｔｔｅｎ类算子,并用它得到一些重要的算子迹不等式。     

具有新颖拓扑结构的吡啶基羧酸配体钇配合物的合成，晶体结构和拓扑学分析

利用水热合成制备了一个新的吡啶基多羧酸钇配合物YL(HL).2H2O(1)(H2L=5-((吡啶基-3-亚甲基)氨基)间苯二甲酸)。利用元素分析及X-射线单晶衍射对其进行了表征。结构分析结果表明标题化合物1属于三斜晶系,P1空间群,晶胞参数为a=1.015 35(11)nm,b=1.083 33(12)nm,c=1.287 40(14)nm,α=70.9430(10)°,β=127.689(3)°,γ=84.0680(10)°,晶胞体积V=1.317 0(2)nm3,Z=2,Dc=1.680 g.cm-3,F(000)=680,μ=2.284 cm-1,R=0.056 2,wR=0.1600。在化合物1中,每个Y的配位环境为八配位的反四棱柱配位构型。该配合物的二维结构是少见的(42.6)(42.67.8)层状拓扑。我们对配合物1的粉末衍射数据和热重分析也进行的讨论。     

基于Ne-HBr从头算CCSD(T)势的散射截面

利用非线性最小二乘法拟合在CCSD(T)/aug-cc-pVQZ理论水平下计算的相互作用能,得到了基态Ne-HBr复合物相互作用势的解析表达式.基于拟合的从头算CCSD(T)势,通过收敛的密耦计算得到了入射能量分别为40,60,80和100 meV时,Ne-HBr散射的微分截面和分波截面,详细讨论了态-态转动激发截面对总非弹性散射截面的影响和散射截面随能量的变化趋势.希望研究结果对该体系的散射实验和进一步的理论研究能提供参考信息.     

Partial Wave Cross Sections for Collisions between Helium Atoms and Hydrogen Halide Molecules

The close-coupling method is utilized to calculate partial cross sections for elastic and inelastic scattering of He atoms with HX （X=F, Cl, Br） molecule based on the CCSD （T） potential energy surfaces obtained in the previous research. The calculation is performed at the incident energy of 200 me V. The rationality of our results has been confirmed by comparison with the available theoretical results. The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with the reduced mass of the three systems is obtained.     

人工神经网络用于光度法同时测定铜钴镍

本文采用PAR－Cu,Co,Ni显色体系,应用人工神经网络原理,以Levenberg-MarguardtBP算法,对紫外吸收光谱严重重叠的三组分金属配合物体系进行含量测定。在452－552nm的范围内,以14个特征波长处的吸收值作为网络特征参数,并通过正交设计安排样本。网络仅训练781次即可达到要求,Cu,Co,Ni三者的平均回收率分别为99．99％,99．97％,测定结果的相对标准偏差分别为0．1％,0．2％,0．1％。实验表明,该方法与现有的算法相比具有训练速度快,预测结果准确度高等特点。该方法和光度法结合有望成为多组分分析的有效方法之一。     

双波长线性回归光度法同时测定苯酚和间苯二酚

对吸收峰严重重叠的苯酚和间苯二酚二组分体系同时测定进行了研究。在波长250～290 nm范围内,每隔0.5 nm测定苯酚和间苯二酚二组分体系的吸光度,选择280.5,273.5 nm作为测量波长,建立了双波长线性回归法测定二组分。按正交设计表L₂₅(56)配置25组标准混合溶液,对苯酚和间苯二酚二组分进行线性回归;同时测定了模拟混合样的苯酚和间苯二酚二组分含量。测量结果表明,苯酚和间苯二酚二组分在模拟混合样和模拟复方雷锁辛涂剂处方配比中,分析结果相对误差小于5%。双波长线性回归法测定苯酚和间苯二酚二组分,测量体系稳定,结果可靠,提供了一种新的测量途径。     

Teleportation of Bipartite Entangled State Without Joint Measurement

In this paper, we present a probabilistic teleportation scheme for unknown bipartite entangled state. By using linear optical elements, we convert the Bell-state measurement into separated single-qubit measurements.     

The effect of the attractive well of the potential energy surface for Ne--HCl on rotationally inelastic partial wave cross sections

An interaction potential of the Ne-HC1 van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data, which have been computed at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2dlflg mid-bond functions [CCSD （T）/aug-cc-pV5Z-33211]. The close coupling calculation of state-to-state partial cross sections for collision of Ne with HC1 is first performed by employing the fitted interaction potential. This calculation is performed at the incident energies： 40, 60, 75 and 100 meV, separately. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic state-to-state partial cross sections are discussed in detail. Two maxima are present in the rotationally inelastic partial cross sections and they originate from different mechanisms.[第一段]     

LM-BP神经网络应用于光度法同时测定邻苯二酚、间苯二酚和对苯二酚三组分

应用人工神经网络原理,以Levenberg-marquardt back propagation(LM-BP)算法,对光谱严重重叠的邻苯二酚、间苯二酚和对苯二酚3组分进行同时测定。挑选283.5, 279.5, 276.5 nm处3波长为3种苯二酚的测量波长,按正交设计表L₂₅(56)配置25组标准混合溶液,对3种苯二酚进行训练,平均平方误差(MSE)达到最小值0.083 114 3;同时预测了模拟混合样本中的邻苯二酚、间苯二酚和对苯二酚含量,3种苯二酚异构体在低浓度时误差稍大,绝大部分分析结果相对误差小于5%,特别是对吸收光谱严重重叠的邻苯二酚、间苯二酚有令人满意的分析结果。