原子序数与镧系离子理化性质的相关性研究

用原子序数(N)代表镧系离子(Ln^3 )大体结构效应的因素，并将N对镧系离子的16种理化性质(P)进行线性回归，回归方程均在0．001显水平下通过F检验，估算值与实验值都很好吻合。     

稀土-edta(乙二胺四乙酸)和cydta(环己二胺四乙酸)配合物配位结构的研究

采用单晶X—射线桁射仪测定了cydta(环己二胺四乙酸)的分子结构和晶体结构．通过edta与cydta，(NH4)[Y^(edta)(H20)3](5H20与(NH4)[Y^(cydta)(H2O)2](5H20和(NH4)[GdⅢ(edta)—(H20)3](5H2O与(NH4)[GdⅢ(cydta)(H2O)2](5H20之间分子结构和晶体结构的比较，探讨和说明了Ln^—edta和Ln^—cyd—ta配合物选择不同配位结构的原因．     

关于Hueckel分子轨道理论教学中的几个问题的探讨

使用Gaussian-98程序中的HF和DFT法，在STO－3G和6－311＋G（d,p)基组水平下，分别对烯丙基、环丙烯基、戊二烯基、环戊二烯基及其正负离子和丁二烯、己三烯、苯等共轭分子进行了全优化几何构型的量子化学计算，并将计算结果与HMO理论计算进行了比较。     

D_(4h)对称下~5D,~3L和~1L态的哈密顿矩阵研究及它的应用

本文推导了3d4／3d6离子在D4h对称下5D、3L（L＝P，D，F，G，H）和1L（L＝S，D，F，G，H）态的哈密顿矩阵元，其中包括晶场、自旋-轨道、自旋-自旋相互作用及Trees’修正．基于这个矩阵，利用完全对角化方法，研究了K2FeF4中Fe2＋离子的EPR零场分裂参量D，a，F，所得结果与实验符合很好．将本文结某与以前研究比较证明晶体中Fe2＋的低自旋态（3L和1L）对零场分裂的贡献是重要的，尤其对四阶零场分裂参量a和F.进一步研究是必要的。     

银离子掺杂Gd2O3:Sm3+纳米晶的发光增强研究

采用燃烧法制备了Gd2O3:Sm3 和Ag 离子掺杂的Gd2O3:Sm3 纳米晶材料,根据X射线衍射图谱确定所得纳米样品为纯立方相.在室温下,用275 nm光激发各样品时,可观察到来自Sm3 离子强的荧光发射线,其主发射峰位置分别位于560、602、650 nm处,分别对应着Sm3 离子的4G5/2→6H5/2, 4G5/2→6H7/2和4G5/2→6H9/2的电子跃迁,其中以4G5/2→6H7/2跃迁的光谱强度最大.实验表明掺入Ag 离子可使Sm3 离子的荧光发射强度显著增强.通过对样品的XRD、TEM和激发光谱、发射光谱的研究,分析了引起样品荧光强度变化的原因.     

几种醇类阳离子的密度泛函理论研究

用B3LYP方法及6—31G（d,P）、6—31＋G（d,p）、6—311G（d,P）和6—311＋G（d,P）基组,对若干醇类阳离子CH3OH＋、CH3CH2OH＋和CH3CH2CH2OH＋做了理论研究,优化了它们的电子基态的结构,计算了对应分子的垂直电离势（VIP）和绝热电离势（AIP）．结果表明,这些离子的对称性与对应分子相同;自然布居分析计算表明,这些离子的正电荷主要分布在各H原子上;B3LYP／6—3ll＋G（d,P）级别上计算的各分子的VIP值和实验值符合得很好．     

利用UCCSD-FC方法研究PFn(n=-1,0,+1)分子离子基态的势能函数

基于Gaussian03程序包,利用UCCSD-FC方法,分别选用6-311G(df,pd)、6-311+G(df,pd)、6-311++G(2d,2p)、6-311++G(3d,3p)、6-31G(df,pd)、cc-PVDZ、D95基组对PF分子和pF+、PF-离子基态进行了几何优化,通过与实验值、理论值比较选出最...     

1-乙基-3-甲基咪唑和氯化铟离子液体的从头计算

采用Hartree—Foek方法比较研究了1-乙基-3-甲基眯唑阳离子（EMIM^＋），InCl4^-和EMIM^＋-InCl4^-离子对的能量和电子性质．氨、碳、氮、氯在3—21G，6—31＋G（d，p）基组水平上，铟在Hay—Wadt有效核势基组水平上采用Gaussian94软件包对EMIM^＋，InCl4^-及8个EMIM^＋-InCl4^-离子对初始结构进行了全优化和频率分析．计算结果表明，最低能量结构的阴阳离子对EMIM^＋-InCl4^-相互作用能为-283．6kJ／mol．阳离子不对称，阴阳离子间距离较大，阴阳离子电荷分散使二者的静电作用降低，从而导致离子液体熔点较低．阴阳离子电荷的分散使EMIM^＋上氢的正电荷增加，InCl4^-上氯的负电荷增加，导致阴阳离子中形成4个C-H…Cl氢键，相互作用增强，所以氢键是离子液体中重要的相互作用。     

离子型氢化物MH(M=Li,Na,K和Rb)的分子形貌的研究

采用MP2/6-311++G(3df,3pd)方法(RbH使用MP2/CEP-121G方法)优化得到了离子氢化物MH(M=Li,Na,K和Rb)的几何构型,计算了分子的第一电离能.使用MELD精密从头计算中的CISD/6-311++G**方法(RbH使用CISD/3-21G),并结合我们自编的分子形貌程序,描绘出了离子氢化物的分子形貌.讨论了电离能、极化率(仭)与分子轮廓的关系,得到了由Li H到RbH,离子化合物的电离能依次减小,极化率依次增大,轮廓依次增大的变化规律.定义和计算了MH氢化物的内禀特征参数,比较了化合物中的氢和碱金属端轮廓值与孤立原子的相对大小,发现了离子化合物MH中H原子端膨胀,金属原子端收缩的现象.通过这些分子的分子形貌研究,将为进一步探讨和认识这些氢化物及其团簇的结构和性质,提供一种直观的工具.     

胺型离子液体合成反应机理的量子化学

采用B3LYP的计算方法,在6-31++G(d,p)的基组下,对酰胺和醇胺的胺型离子液体(以DMF,乙醇胺分别与硫酸合成的离子液体为例)合成反应的微观机理进行理论计算.并在6-31++G(d,p)基组水平进一步用QCISD方法在B3LYP优化构型的基础上进行单点能校正.结果表明,[DMFH]+的结构中H原子连在O原子上...     

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     

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     

Journal of Donghua University ( English Edition) Contents of Volume 31

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Brief Introduction to “Journal of Jilin University( Science Edition) ”

<正>"Journal of Jilin University(Science Edition)"is a comprehensive academic journal in the fields of science sponsored by Jilin University and administrated by the Ministry of Education of the Peoples Republic of China.The journal started publication in 1955.The original name at starting publication was"Journal of Natural Science of Northeast People University",which was changed into"Acta Scientiarum Naturalium Universitatis Jilinensis"in 1958 owing to the name change of the university.The present journal name has