Study on Pair Correlation Energies of Isoelectronic Systems F~-,HF and H_2F~+

IntroductionAsawell knownfact ,thecalculationofelectroncor relationenergyisabottleneckprobleminthecalculationsofmolecularpropertiesandchemicalreactionsinquantumchemistry .1Ithasattractedgreatattentionoftheoreticalchemists.NumerousdifferentmethodshavebeenusedtocalculatethecorrelationenergysinceL wdin2 givethedef initionofelectroncorrelationin 195 9.In 196 0s ,Sinanoˇglu3,4 definedtheexactelectronpaircorrelationen ergyanddevelopedmany electrontheoryofatomsandmoleculesinwhichthetotalcorrelation…     

A New Filled Function Method for Global Optimization

A novel filled function is suggested in this paper for identifying a global minimum point for a general class of nonlinear programming problems with a closed bounded domain. Theoretical and numerical properties of the proposed filled function are investigated and a solution algorithm is proposed. The implementation of the algorithm on several test problems is reported with satisfactory numerical results.     

3维双曲空间中曲面的双曲Gauss映照和法Gauss映照

本文导出了3维双曲空间中曲面的双曲Gauss映照和法Gauss映照的关系,发现了一般的曲面由双曲Gauss映照和平均曲率函数唯一确定,并证明了双曲Gauss映照所满足的二阶线性椭圆方程,给出了两种形式的关于双曲Gauss映照的三阶非线性偏微分方程(组)的一个解.     

An Unexpected and Green Synthetic Protocol for Ethyl 1‐Aroyl/Aroylmethyl‐5‐methyl‐3‐methylthiopyrazole‐4‐carboxylates: High Regioselectivity in Alkylation and Acylation Reactions between N‐1 and N‐2 of a Pyrazole Ring

Two series, totaling twelve, of new compounds, ethyl 1‐aroyl/(aroylmethyl)‐5‐methyl‐3‐methylthiopyrazole‐4‐carboxylates ( 5 / 6 ), have been synthesized via highly regioselectively acylation and alkylation reactions of ethyl 3‐methyl‐5‐methylthio‐1 H‐pyrazole‐4‐carboxylate ( 2a ) with aroyl chloride ( 3 ) and eco‐friendly reagents alpha‐tosyloxysubstituted acetophenones ( 4 ), respectively, and a green protocol has been developed. The acylation reactions were carried out under ultrasound irradiation, and the alkylation reactions were under microwave irradiation and ultrasound irradiation, respectively. Conventional reaction conditions, as well as the use of alpha‐bromosubstituted acetophenone ( 4 ′) have also been applied in the synthesis of some randomly selected compounds in both series and have generated identical compounds correspondingly. Unexpected structures of compounds were unambiguously determined by X‐ray crystallographic analysis.     

含非局部源的反应扩散问题

本文对含非局部源反应扩散方程的定常问题讨论了正解的存在性，对依赖时间的解，给出了整体存在条件和有限时间爆破条件。     

A numerical method to solve the m‐terms of a submerged body with forward speed

To model mathematically the problem of a rigid body moving below the free surface, a control surface surrounding the body is introduced. The linear free surface condition of the steady waves created by the moving body is satisfied. To describe the fluid flow outside this surface a potential integral equation is constructed using the Kelvin wave Green function whereas inside the surface, a source integral equation is developed adopting a simple Green function. Source strengths are determined by matching the two integral equations through continuity conditions applied to velocity potential and its normal derivatives along the control surface. After solving for the induced fluid velocity on the body surface and the control surface, an integral equation is derived involving a mixed distribution of sources and dipoles using a simple Green function and one component of the fluid velocity. The normal derivatives of the fluid velocity on the body surface, namely the m‐terms, are then solved by this matching integral equation method (MIEM). Numerical results are presented for two elliptical sections moving at a prescribed Froude number and submerged depth and a sensitivity analysis undertaken to assess the influence of these parameters. Furthermore, comparisons are performed to analyse the impact of different assumptions adopted in the derivation of the m‐terms. It is found that the present method is easy to use in a panel method with satisfactory numerical precision. Copyright © 2002 John Wiley & Sons, Ltd.     

载流子迁移率对单层有机发光二极管复合效率的影响

建立了在单层有机发光二极管中电场强度不太大(E≤104Vcm)的情况下,载流子注入、传输和复合的理论模型.通过求解非线性Painleve方程得出了电场强度随坐标变化的解析函数关系式以及电流密度随电压变化关系,给出了电流密度以及器件的复合效率在不同的载流子迁移率情况下随电压变化关系图像.结果表明,复合效率受载流子迁移率影响较大,在器件中多数载流子应具有较低的迁移率,而少数载流子应具有较高的迁移率,这样有利于载流子的注入和传输,从而可提高发光效率.并且得出当空穴迁移率大于电子迁移率时,复合区域偏向阴极,反之亦 关键词： 单层有机发光二极管 复合效率 迁移率     

Chain and monomolecular decomposition of hexogen in solutions

The decomposition of hexogen dissolved in alkylaromatic hydrocarbons, alcohols, ketones, ethers, chloroform, and some other solvents occurs via the chain mechanism. This mechanism is supported by slowing down of the reaction when inhibitors are added, the solvent deuterium kinetic isotope effect, and the dependence of the rate on the reactivity of the C—H bond in solvents. The chain reaction propagates through the transfer of a free valence from the primary N-radicals formed by N—NO₂ bond dissociation to the C-centered radicals of the solvent. The solvents are inert when the N—H bond dissociation energy is >380 or <200 kJ mol^–1, and hexogen decomposition in such solvents is monomolecular.     

发展中的我国中学物理"四个类型实验"

分析总结了半个世纪来我国中学物理教学“4个类型实验”的历史、内涵、功能和教法。