LiNbO_3: Cr~(3 ),Mg~(2 )晶体中Cr~(3 )离子的光谱精细结构,零场分裂和占位研究

采用完全对角化方法,首先计算了ＬｉＮｂＯ３：Ｃｒ３＋,Ｍｇ２＋晶体中Ｃｒ３＋（Ⅰ）离子的光谱精细结构,并重点分析了Ｃｒ３＋（Ⅰ）离子的零场分裂和Ｒ线（２Ｅ→４Ａ２跃迁）分裂．然后,根据ＬｉＮｂＯ３：Ｃｒ３＋,Ｍｇ２＋晶体的ＥＰＲ谱和吸收光谱,进一步研究了Ｃｒ３＋（Ⅰ）和Ｃｒ３＋（Ⅱ）离子的占位情况．计算结果表明：Ｃｒ３＋（Ⅱ）离子应占Ｎｂ５＋位,同时沿着Ｃ３轴向八面体中心移动０．０１３±０．００１ｎｍ,对于该占位,Ｃｒ３＋（Ⅱ）离子的零场分裂以及２Ｅ、４Ｔ２态的能量均与实验值符合;对于Ｃｒ３＋（Ⅰ）离子,存在着两种可能占位,即占Ｎｂ５＋位和Ｌｉ＋位,并且都沿着Ｃ３轴向八面体中心移动约０．０４９ｎｍ,它们的零场分裂值和２Ｅ态分裂都能与实验值相符合．     

三价铬离子在电沉积过程中的形态

研究证明三价铬离子在ＨＣｌ体系中适应电活性物质是〔Ｃｒ（Ｈ２Ｏ）６〕＾３＋，不同ｐＨ通过溶液中的存在形态而影响Ｃｒ＾３＋电沉积过程，同时证实了Ｃｒ＾３＋在ＨＣＯＯＨ或（ＮＨ２）２ＣＯ存在时不与三价铬形成配位化合物。     

掺Eu^2＋的卤磷酸盐的发光特性和内部能量传递

探讨Ｂａ＾２＋离子搀杂对（Ｃａ０．５Ｓｒ０．５）５（ＰＯ４）３Ｃｌ：Ｅｕ＾２＋和（Ｃａ０．４Ｓｒ０．６）５（ＰＯ４）３Ｃｌ：Ｅｕ＾２＋量子发光效率的影响，当用Ｂａ＾２＋离子代替Ｃａ＾２＋或Ｓｒ＾２＋离子进入晶体时，Ｅｕ＾２＋离子的发光特性发生改变；发射峰的峰值降低；热猝灭的温度升高，并采用位型坐村理论给予解释。根据晶体的结构特征，对占据两个不等当晶体学位置的Ｅｕ＾２＋离子发光中心之间的能量传递进行     

LiTaO_3∶Cr~(3+)晶体中Cr~(3+)离子占位及其EPR参量的理论研究

利用Ｒａｃａｈ不可约张量算符法和Ｗｉｎｇｅｒ定理,建立了ｄ３（Ｃ＊３υ）电子组态的能量矩阵及其全组态ＥＰＲ理论;借助Ｎｅｗｍａｎ的叠加晶场模型和自旋哈密顿理论,研究了ＥＰＲ参量与ＬｉＴａＯ３∶Ｃｒ３＋晶体结构参数之间的定量关系。在此基础上,研究了ＬｉＴａＯ３∶Ｃｒ３＋的ＥＰＲ参量及其电子光谱,理论与观测一致。定量研究表明：ＬｉＴａＯ３∶Ｃｒ３＋晶体中,Ｃｒ３＋离子取代了Ｔａ５＋离子而不是Ｌｉ＋离子。     

RbCdF3：Cr^3^＋的EPR 参量和Cd^2^＋空位研究

本文采用叠加模型和对角化哈密顿矩阵的方法，研究了ＲｂＣｄＦ３：Ｃｒ３＋晶体的电子顺磁共振（ＥＰＲ）参量Ｄ与Ｃｒ３＋－Ｖｃｄ中心结构参量的关系，在此基础上分析并计算了Ｃｄ２＋空位和由它产生的晶格畸变的晶体场，发现Ｃｄ２＋空位的贡献不可忽略，同时，得出（０，０，１）方向的下向中心Ｃｒ３＋离子移动△≈０．０５Ａ。     

MgTiO_3: Cr~(3+)晶体中占位的研究

本文用完全对角化方法研究了３ｄ３组态在ＭｇＴｉＯ３：Ｃｒ３＋晶体中的零场分裂参量Ｄ．结果表明：Ｃｒ３＋（１）占位可以解释为Ｃｒ３＋Ｍｇ－Ｔｉ４＋Ｔｉ，同时Ｃｒ３＋沿着Ｃ３轴远离向八面体中心移动０．０５±０．０１；Ｃｒ３＋（２）占位为Ｃｒ３＋Ｍｇ－Ｍｇ２＋Ｔｉ，Ｃｒ３＋向八面体中心移动０．０９±０．０１，这与前人用微扰公式得到的结果一致．本文同时还指出Ｃｒ３＋（１）占位的另一种解释，即Ｍｇ２＋Ｍｇ－Ｃｒ３＋Ｔｉ，向八面体中心移动０．０７５±０．０１     

Ca^2＋离子对Na扩散（Sr,Ca）TiO3系电容—压敏陶瓷结构与性能的影响

研究了Ｃａ＾２＋离子（＜５０ｍｏｌ％）对Ｎａ扩散（Ｓｒ，Ｃａ）ＴｉＯ３系电容－压敏陶瓷结构与性能的影响。ＸＲＤ及ＩＲ吸收谱的实验结果表明，Ｃａ＾２＋离子的加入，使立方钙钛矿结构发生畸变。这些结构上的变化，使得当Ｃａ＾２＋离子含量增加时，晶粒电阻率上升，晶粒尺寸减小；在Ｃａ＾２＋离子的含量约小于３０ｍｏｌ％时，随Ｃａ＾２＋离子含量的增加，经Ｎａ扩散热处理后陶瓷的视在介电系数增加，压敏电压降低。尤其是     

掺杂金属离子对α－FeOOH的形态调节作用

采用ＴＥＭ、ＨＲＥＭ、ＤＴＡ和ＸＲＤ等表征方法，研究了掺杂Ｎｉ￣（２＋）、Ｃｒ￣（３＋）、Ｌａ￣（３＋）和Ｃｅ￣（３＋）四种金属阳离子对α－ＦｅＯＯＨ粒子形态的影响及其作用机制。结果表明，掺杂Ｎｉ￣（２＋）和Ｃｒ￣（３＋）可明显提高α－ＦｅＯＯＨ粒子的轴比，而掺杂Ｌａ￣（３＋）和Ｃｅ￣（３＋）则不能；Ｎｉ￣（２＋）、Ｌａ￣（３＋）和Ｃｅ￣（３＋）亦可抑制ａ－ＦｅＯＯＨ枝叉的形成。研究发现，杂质离子改变了铁黄表面和本体结构，且提高铁黄粒子轴比的作用源于其抑制α－ＦｅＯＯＨ短轴方向（１２０）晶面的生长速率。     

稀土与吡啶甜菜碱和2，2′－联吡啶配合物的研究

合成了稀土离子（Ｌａ３＋，Ｎｄ３＋，Ｅｕ３＋，Ｇｄ３＋，Ｔｂ３＋，Ｅｒ３＋）与吡啶乙酸内盐（Ｃ５Ｈ５Ｎ＋ＣＨ２ＣＯ２－，ｐｙｂ）及２，２′－联吡啶（ｂｐｙ）的三元配合物．通过元素分析、红外光谱等测试手段，确定配合物的组成为ＲＥ２（ｂｐｙ）５（ｐｙｂ）４（ＣｌＯ４）６·５Ｈ２Ｏ．测定了Ｅｕ３＋配合物的晶体结构，属三斜晶系．通过ｆ－ｆ超灵敏跃迁光谱及荧光光谱讨论了配合物化学键的离子性特点．     

稀土与吡啶甜菜碱和2,2‘—联吡啶配合物的研究

合成了稀土土离子（Ｌａ＾３＋，Ｎｄ＾３＋，Ｅｕ＾３＋，Ｇｄ＾３＋，Ｔｂ＾３＋，Ｅｒ＾３＋）与吡啶乙酸内盐（Ｃ５Ｈ５Ｎ＾＋ＣＨ２ＣＯ＾－２，ｐｙｂ）及，２，２‘－联吡啶的三元配合物。通过元素分析，红外光谱等测试手术，确定配合物的组成为ＲＥ２（ｂｐｙ）５（ｐｙｂ）４（ＣｌＯ４）６．５Ｈ２Ｏ。测定了Ｅｕ＾３＋配合物的晶体结构，属三斜晶系。     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with