草酰胺分子构型、稳定性、IR光谱及分子轨道的密度泛函与从头算研究

运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性     

有机薄膜器件负电阻特性的影响因素

研究了影响有机染料掺杂聚合物薄膜器件负电阻特性的因素，为探索有机负电阻的机理提供实验依据。实验中制备了多种有机染料掺杂聚合物薄膜器件，研究了有机小分子染料、聚合物基体、薄膜组成及厚度、ITO和聚苯胺阳极等对有机染料掺杂聚合物薄膜器件负电阻特性的影响。在室温、大气环境下，所制备的多种有机染料掺杂聚合物器件在所加电压为3～4V时，观察到明显的负电阻特性，电流峰谷比最大约为8。负电阻现象及峰谷比的大小受膜厚和器件的结构、制备工艺等影响。提出用负电阻和二极管并联组成的等效电路模型解释影响负电阻特性的因素，认为负电阻特性与载流子的不平衡注入有关。在此基础上设计、合成了主链含唔二唑电子传输基团的可溶性聚对苯撑乙烯衍生物，该聚合物兼具空穴和电子传输功能，在空气中具有较稳定的N型负电阻特性。进一步控制相关材料和工艺条件，有可能得到易于控制的负阻效应，开发出新型的有机负电阻器件。     

Theoretical study on the structures and electronic spectra of TCNE2-.

Investigations into the charge-separated states and electron-transfer transitions in tetracyanoethylene (TCNE) complexes have recently generated much interest. In this work we present theoretical calculations showing that the most stable structure of the dianion TCNE2- has D2d symmetry in vacuum as well as in the solvents dichloromethane and acetonitrile. By means of the coupled cluster linear response, we compute the vertical electronic spectrum in both the gas phase and solution. The theoretical results are compared to the experimental data and good agreement is achieved.     

寡头垄断市场排污收费的政府调控模型

基于完全信息博弈理论,阐述了寡头垄断市场的排污收费古诺模型.建立了具有政府宏观调控机制的博弈模型,并对调控效果进行了分析.     

Laser spectroscopy of high spin isomers – a review

This review summarizes the experimental data on charge radii differences among ground state and high spin isomeric states determined by high-resolution laser spectroscopic methods. A comparison is presented between radii changes obtained from the isomeric shifts in the atomic spectra and from the quadrupole moments of both ground and isomeric states under the assumption that the radii changes are determined by the difference of the quadrupole deformations. Special attention is paid to isomers arising from the break-up of nucleon pairs and isomers of odd–odd nuclei. The characteristic features of the radii changes for isomeric states of different origin are discussed.     

G-网络排队系统的研究新进展

在研究排队网络的文献中,G-网络(即推广的排队网络)最近受到了国际学者广泛的关注,它的研究在一定程度上丰富了排队网络的内容.正因为有很多学者投入到此项研究中,新的结果是层出不穷的.本文简短地介绍G-网络近年来的发展.     

The Nature of Electronic Charge

Advances in gauge theories and unified theories have not thrown light on the meaning of electron. The problem of the origin of electronic charge is made precise, new insights gained from Weyl space are summarized, and the origin of charge in terms of fractional spin is suggested. A new perspective on the abelian Chern-Simons theory is presented to explain charge.     

Recent radiochemical studies of the fission process

This article summarizes the recent radiochemical investigations on mass, charge kinetic energy and fragment angular distributions in low energy fission of actinides.     

负折射指数物质中金属线对电磁波的影响

构造两种结构负折射指数物质(NRM)，利用数值模拟计算两种结构的S参数.由于这种结构尺度比波长小，为精确利用有限积分技术(FIT)进行模拟.通过对这两种结构中金属线位置变化对金属谐振频率影响进行模拟，最后得出由于金属线与谐振环耦合，金属线对称破缺影响谐振环谐振频率和通带，并对等效负折射指数为负的频带产生影响. 关键词： 负折射率 左手物质 通带 金属线对称破缺