人工神经网络用于化学数据解析的研究（I）：逼近规律与过拟合

对多层前传网络的过拟合问题进行了探讨，定义了逼近误差和逼近度作为人工神经网络（ＡＮＮ）的建模评价指标，通过应用于多元非线性校正的数值模拟和实际药物光度分析数据解析，表明该指示明确，便于掌握，且能较好的地定量表述ＡＮＮ逼近规律的程度。     

泊松分布概率密度最大值的计算

[前言] 在指导“统计误差”实验中,为了及时、有效地评价学生实验的质量,需解决迅速处理统计误差大量实验数据的手段及准确确定泊松分布理论曲线的形状。我们分析了实验测得的间断随机变量具有连续性的物理实质的例子,得出在函数近似误     

A NOVEL ACETYLENIC ESTER-VINYL ETHER REARRANGEMENT

A novel acetylenic ester-vinyl ether rearrrangement takes place when perfluoroacetylenicester is subject to hydrolysis with aqueous sodium hydroxide. The rearrangement is highlystereoselective and the Z-isomer predominates to the extent of above 94% in all cases. Thecrossover experiments showed that this rearrangement proceeds predominately intramolecu-larly. By using ~(18)O labeling technique and on the basis of mass spectral study, it wasshown that the rearrangement most likely roceeds through an intramolecular 1, 3 shiftof the methoxy group to the β-carbon atom. A novel mechanism involving a cage reactionin the organic phase of a two-phase system is proposed.     

一类积分算子

<正> 记 U={z:|z|<1},H 为在 U 上解析的函数全体听成的集合.对α∈(0,1),定义P_α={p:p∈H,p(0)=1且 Re{p(z)}>α},(?)且(?)S_α~*中的函数称为α级星形函数,当α=0时称为星形函数.记 S_0~*=S~*,P_0=P.又规定S_1~*={I},其中 I 是 U 上的恒等函数.曾经有不少作者研究过积分算子的性质.本文讨论由等式     

两个初等不等式

在教学中,关于二项式级数在收敛区间端点的收敛性,是一个较困难的问题。有的教材,对此置之不理,有的则要借助于超越几何级数来解决。 本文,将文献中的不等式     

OLIGOMERIZATION AND POLYMERIZATION OF PERFLUOROALKENES AND PERFLUOROALKYNES CATALYZED BY π-BIS (ARENE) CHROMIUM (0) COMPLEXES

Oligomerization of perfluoropropylene catalyzed by π-bis-(arene)chromium(0) gave two dimers(ⅡA and ⅡB), two trimers(ⅢA and ⅢB) and two defluorotrimers(ⅣA and ⅣB). The last were found to arise from hydrogenation of ⅢB followed by dehydrofluorination. Hydrogen fluoride evolved was added to perfluoropropylene to give 2-hydroheptafluoropropane. By using labeling technique, hydrogen was found to arise from ligand presumably through π-σ rearrangement, A possible mechanism was proposed, π-Bis(benzene)chromium(0) was able to catalyze the polymerization of perfluorobut-2-yne to form its polymer, a white powder. The same catalyst could catalyze copolymerization of CF_3CCCF_3 and CF3CFCF_2 to give solid copolymer. Three perfluoro-2-alkynenitriles (CF_3CC-CN,C_2F_5CC-CN, n-C_3F_7CC-CN) were successfully synthesized by intramolecular Wittig reaction and one of them, i.e, C_2F_5C CCN was polymerized catalytically by π-bis(benzene)chromium(0) to give its polymer. a black powder.     

假想分子与化学平衡

为了简化在求算有化学反应的气态物质的宏观热力学性质时所用到的概念和方法,本文引进“假想分子”的概念,导出了其化学势μ和绝对活度z=e~(μ/kT)的表达式。这样即可对化学平衡作出全新的物理解释,证明了化学平衡时,反应物的假想分子与生成物的假想分子可用统一的玻尔兹曼分布来表示,从而把有化学反应与无化学反应的体系统一了起来,并且简化了化学平衡时各能态上粒子数的计算方法。     

任意形状弹性厚壳的运动方程

本文以位移和转角作为独立变量,运用变分原理推演出任意形状弹性厚壳的运动方程.该方程除了包含通常的薄膜内力项和内矩项外,还反映了横向剪切影响、转动惯性效应和横向挤压影响.本文提供的方程还可以蜕化为由V.Z.Vlasov提出的厚壳方程,I.Mirsky和G.Herrmann提出的厚圆柱壳方程,R.D.Mindlin提出的厚板方程。     

高压下ZnS的电子结构和性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法，计算研究了闪锌矿结构的ZnS晶体在不同的外界压强下的电子结构. 通过分析发现，随着外界压强的增大，晶格常数和键长在不断缩小，从S原子向Zn原子转移的电荷越来越少，Zn—S键的共价性逐渐增强，Zn原子和S原子的态密度都有不同程度的变化，而且还有向低能量移动的趋势. 当外界压强达到24GPA时，ZnS从直接带隙半导体变成间接带隙半导体，而且随着压强的增大，间接带隙逐渐变小，直接带隙逐渐增大. 关键词： 闪锌矿结构 态密度 能带结构 密度泛函理论     

Strongly Correlated Effect in TiS2

The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.