散射变分法和Regge轨迹

利用散射振幅对能量、角动量和耦合常数的解析性质,可以把求散射相移,定耦合常数,求束缚态能级、共振能量和Regge 轨迹等问题联系起来,用变分法求近似解。这方法可以推广应用到场论中。     

气相中TiO催化CO_2加氢的两态反应密度泛函理论研究

为了说明两态反应会影响甚至决定整个反应的反应速率或选择性,运用密度泛函(DFT)B3lyp/6-311+G(3df,2p)方法,对TiO催化CO2加氢生成甲酸反应的单、三重态各个驻点结构进行优化.发现在两个自旋态势能面之间有四处能量交叉点(CPs),由此找出最低能量交叉点(MECP),根据交叉点的构型计算自旋-轨道耦合(SOC)常数,用Landau-Zener非绝热跃迁公式计算出MECP处的跃迁几率,发现四处最低能量交叉点都具有较强的自旋-轨道耦合作用和较高的跃迁几率,且四个最低能量交叉点处电子的自旋翻转均发生在Ti原子不同的d轨道之间,确定了最低能量反应路径.用能量跨度模型计算了在298K下TiO的转化频率(TOF)及整个过程的控制度(XTOF),同时确定了整个反应过程中的决速态.     

208Pb中单粒子共振态的赝自旋对称性

在相对论平均场理论框架下,用耦合常数的解析延拓方法研究了原子核的单粒子共振态,通过计算和比较208Pb单粒子束缚态和共振态的能级和宽度,发现208Pb的束缚态和共振态都具有较好的赝自旋对称性.     

声子色散和磁场对极化子基态的影响

采用线性组合算符和幺正变换的方法,得出极化子基态能量与色散系数、耦合强度以及磁场强度之间的关系.数值计算表明：对弱耦合极化子,振动频率λ随磁场强度的增大而单调增大;基态能量E0随磁场强度增大而增大、随耦合系数α增大而单调下降、随色散系数γ增大而减小.对强耦合极化子,基态能量E0随磁场强度增大而增大、随耦合系数α增大而单调下降、与声子色散无关.     

流体静压力对纤锌矿Al_yGa_(1-y)N/Al_xGa_(1-x)N三角量子阱中极化子效应的影响

研究了纤锌矿Al_yGa_(1-y)N/Al_xGa_(1-x)N三角量子阱和GaN/Al_xGa_(1-x)N方量子阱中流体静压力对极化子能量和电子-声子相互作用对极化子能量的贡献(极化子效应)的影响.给出极化子基态能量、跃迁能量以及极化子效应随流体静压力p和组分x的变化关系.理论计算中考虑了纤锌矿结构中介电常数、声子频率、电子有效质量等参数的各向异性和随压力p和坐标z的变化.结果显示,随着流体静压力的增加,纤锌矿Al_yGa_(1-y)N/Al_(0.3)Ga_(0.7)N三角量子阱和GaN/Al_(0.3)Ga_(0.7)N方量子阱中极化子基态能量和跃迁能量缓慢减小.定域声子、半空间声子以及它们之和对基态能量的贡献随流体压力p的增加而逐渐增大,即极化子效应增大.随组分x的增加,在两种量子阱中极化子基态能量和跃迁能量逐渐增大.半空间声子对极化子基态能量的贡献随组分x的增加而降低,而定域声子对基态能量的贡献随组分x的增加而增加,它们之和对基态能量的贡献随组分x的增加而增大.纤锌矿Al_yGa_(1-y)N/Al_xGa_(1-x)N三角量子阱中极化子基态能量和跃迁能量以及极化子效应随流体静压力和组分的变化规律与GaN/Al_xGa_(1-x)N方量子阱结构中相应量的变化规律相似,但量值不同,前者中基态能量和跃迁能量以及极化子效应明显大于后者中相应值.     

Ab initio方法研究LaO分子的跃迁性质

采用量子化学计算方法,计算了LaO分子的电子结构和辐射跃迁性质.在多参考组态相互作用(MRCI)级别,计算了LaO分子的3个低Λ-S态势能曲线、永久偶极矩(PDM)和A²Π_r→X²Σ⁺以及A²Π_r→A^′2Δ_r跃迁的跃迁偶极矩(TDM).计算所获得的光谱常数与测得的实验值非常符合.基于获得的势能曲线和跃迁偶极矩,得到了A²Π_r态的自发辐射寿命和A²Π_r→X²Σ⁺跃迁的弗兰克-康登因子,A²Π_r→X²Σ⁺跃迁的弗兰克-康登因子展现出高对角性.另外,运用相同的基组和活性空间,考虑了3个低Λ-S态的自旋-轨道耦合效应,获得了5个Ω态的势能曲线和光谱常数.希望所获得的数据可以为以后实验观察LaO分子和激光冷...     

Ar-Xe体系势能曲线和光谱研究

对Ar-Xe体系的势能曲线和束缚态能级作了系统的研究.利用超分子耦合簇CCSD(T)方法和有效核势aug-cc-PVXZ-PP(X=T,Q,5)基组,得到Ar-Xe体系的相互作用势,并在此基础上分别采用二种方案外推得到基底限值.不同基底和外推方案下势能曲线的平衡位置及阱深略有不同,此外还计算了Ar-Xe体系振转能级和各同位素基振动态的纯转动跃迁频率,及相应的光谱常数,并与实验结果进行了比较.     

三能级原子-场系统中原子的偶极平方压缩

研究了三能级原子与单模辐射真空场相互作用中原子的偶极平方压缩效应.运用数值计算方法讨论了辐射场与原子的2种耦合常数的相对大小以及原子的初始相干性对原子偶极平方压缩的影响.研究结果表明若初始原子处于基态或最高激发态,则相互作用系统在演化过程中不会出现原子的偶极平方压缩效应;当初始原子处于基态与最高激发态的相干叠加态时,系统在演化过程中可出现原子偶极平方压缩效应;原子偶极平方压缩的深度由反映初始原子相干性的位相因子决定;在其他条件一定时,若初始原子处于最高激发态的几率为1/4而处于基态的几率为3/4,则原子可呈现最佳偶极平方压缩效应;当辐射场与原子的2种跃迁耦合常数均不为0时,压缩量呈周期性变化;压缩量变化的周期由2种跃迁耦合常数的相对大小决定.     

次近邻耦合对Kitaev量子线中Majorana束缚态的影响

详细讨论了次近邻耦合对Kitaev量子线准粒子性质的影响.发现,粒子-粒子次近邻耦合可以改变该体系能带宽度,并能显著调节导带和价带间的带隙宽度,从而破坏Majorana束缚态的存在.次近邻的粒子-空穴耦合的存在能够有效削弱该破坏机制,并维持Majorana束缚态.相信该工作对理解Kitaev量子线的Majorana束缚态有所帮助.     

电场对量子阱中弱耦合磁极化子性质的影响

采用线性组合算符及幺正变换的方法研究了电场对量子阱中弱耦合磁极化子性质的影响.得出了磁极化子基态能量与振动频率、阱宽、外加电场强度之间的关系.数值计算表明:对于弱耦合磁极化子,振动频率随磁场强度的增大而增大;基态能量随着阱宽的减小而增加,并随着外加电场强度的增加而增加.     

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.     

An Analysis of Catherine＇s Character——Wuthering Heights

Wuthering Heights, Emily Bronte＇s only novel, was published in December of 1847 under the pseudonym Ellis Bell. The book did not gain immediate success, but it is now thought one of the finest novels in the English language. Catherine is the key character of this masterpiece, because everybody and everything center on her though she had a short life. We can understand this masterpiece better if we know Catherine well.     

Lower Paleozoic oil relationships within Williston Basin, Canada

The Williston Basin is a significant petroleum province, containing oil production zones that include the Middle Cambrian to Lower Ordovician, Upper Ordovician, Middle Devonian, Upper Devonian and Mississippian and within the Jurassic and Cretaceous. The oils of the Williston Basin exhibit a wide range of geochemical characteristics defined as "oil families", although the geochemical signature of the Cambrian Deadwood Formation and Lower Ordovician Winnipeg reservoired oils does not match any "oil family". Despite their close stratigraphic proximity, it is evident that the oils of the Lower Palaeozoic within the Williston Basin are distinct. This suggests the presence of a new "oil family" within the Williston Basin. Diagnostic geochemical signatures occur in the gasoline range chromatograms, within saturate fraction gas chromatograms and biomarker fingerprints. However, some of the established criteria and cross-plots that are currently used to segregate oils into distinct genetic families within the basin do not always meet with success, particularly when applied to the Lower Palaeozoic oils of the Deadwood and Winnipeg Formation.     

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