具有T_d对称性构型的C_4~(2+)分子的Tt_2系统的杨-泰勒效应分析

依据杨-泰勒效应理论,利用群论和对称性分析的方法探讨了具有Td对称性构型的C42+分子的Tt2系统的杨-泰勒效应.利用幺正平移变换将这一系统变换到了无声子激发的空间中,由此计算出了杨-泰勒畸变之后系统的基态与激发态及其能量.利用群论进一步探讨了C42+分子的杨-泰勒畸变方向与能级分裂.结果表明,由于电声耦合作用的缘故,在系统的势能面上形成了4个对称性为C3v的势阱.无论系统处在哪一个势阱中,系统的三重简并的能级都会分裂成两条能级,其中一条非简并的能级是系统的基态,另一条二重简并的能级是系统的激发态.C42+分子的杨-泰勒畸变方向是Td→C3v,其能级T2的分裂方式为T2→A1+E.而且系统的能级分裂大小会随着其电声耦合强度的增大而增大.     

具有Td对称性构型的C42+分子的T(×)t2系统的杨-泰勒效应分析

依据杨-泰勒效应理论,利用群论和对称性分析的方法探讨了具有Td对称性构型的C42+分子的T(×)t2系统的杨-泰勒效应.利用幺正平移变换将这一系统变换到了无声子激发的空间中,由此计算出了杨-泰勒畸变之后系统的基态与激发态及其能量.利用群论进一步探讨了C42+分子的杨-泰勒畸变方向与能级分裂.结果表明,由于电声耦合作用的缘故,在系统的势能面上形成了4个对称性为C3v的势阱.无论系统处在哪一个势阱中,系统的三重简并的能级都会分裂成两条能级,其中一条非简并的能级是系统的基态,另一条二重简并的能级是系统的激发态.C42+分子的杨-泰勒畸变方向是Td→C3v,其能级T2的分裂方式为T2→A1+E.而且系统的能级分裂大小会随着其电声耦合强度的增大而增大.     

C42+分子:T2t2系统的杨-泰勒畸变与各向异性现象的群论分析

依据群论与量子理论研究了C24+分子的T2t2系统的杨-泰勒畸变与各向异性现象.研究表明,C24+分子的电子基态具有Td群下的E、T1或者T2对称性,C24+分子一共存在3种不同的声子态a1、e与t2,其中只有e、t2是C24+分子的活跃声子态.借助投影算符导出了t2-t2声子耦合中的耦合声子态e的CG系数计算公式,并由此求出了CG系数值.进一步的研究发现:系统的杨-泰勒畸变导致C24+分子从Td对称性降低到C3v对称性;畸变致使C24+分子的三重简并的电子基态能级T2发生分裂;畸变同时还导致C24+分子的振动频率发生分解,而频率的分解就意味着C24+分子在空间上的各向同性遭到破坏而呈现出各向异性.     

Na-3的杨-泰勒效应与能级分裂以及各向异性现象

 依据杨-泰勒效应理论和量子理论,利用群论与对称性分析的方法探讨了Na-3的杨-泰勒效应及其相关问题。构建了Na-3的E′ e′ 系统的电声耦合哈密顿量,利用么正平移变换将系统的哈密顿量分解为无声子激发部分与有声子激发部分之和,由此计算出了系统的基态与激发态及其能量。结果表明,由于电声耦合作用的缘故系统发生了杨-泰勒畸变。畸变使得系统在其势能面上形成了4个具有C 2v对称性势阱。无论Na-3处在哪一个势阱中,Na3原初的二重简并的基态能级都将发生分裂。畸变还导致Na-3从D 3h对称性降低到C 2v对称性,同时Na-3的振动频率发生了分解,频率的分解就意味着Na3在其振动平面上的各向同性遭到破坏而呈现出各向异性。     

PdY4团簇的电子-振动耦合及其杨-泰勒畸变的群论分析与Mathematica应用

利用群论和量子理论研究了具有C4v对称性构型的PdY4团簇的电子-振动耦合及其杨-泰勒畸变等问题.文中首先探讨了PdY4团簇的振动态对称性及其红外、拉曼活性,随后分析了PdY4团簇的电子-振动耦合以及振动-振动耦合,并借助Mathematica程序计算了振动-振动耦合的CG系数,最后利用群论进一步研究了PdY4团簇的杨-泰勒畸变.研究发现,PdY4团簇存在4种振动态,它们分别具有C4v群下的a1、b1、b2与e对称性,振动态a1和e同时具有红外与拉曼活性,而振动态b1和b2则只具有拉曼活性;在PdY4团簇的振动态中只有b1、b2是活跃的振动态;系统的电子-振动耦合将会导致系统发生杨-泰勒畸变,系统E(×)b1与E(×) b2的杨-泰勒畸变方向都是C4v→C2v,而E(×)(b1+b2)系统的杨-泰勒畸变方向则是C4v→C2.     

C_4~(2+)分子的E_g b_(1g)系统的Jahn-Teller效应及其各向异性现象

依据Jahn-Teller效应理论与量子理论,利用群论和对称性分析的方法探讨了C42+分子的Eg b1g系统的Jahn-Teller效应及其各向异性现象,构建了Eg b1g系统的电声耦合哈密顿量,借助幺正平移变换计算出了系统的电子基态与激发态及其能量.结果表明,由于电声耦合作用的缘故,系统发生了Jahn-Teller畸变,畸变使得系统在其势能面上形成了两个具有D2h对称性势阱.无论系统处在哪一个势阱中,系统的二重简并的电子基态能级都将发生分裂,因此畸变导致系统电子基态的简并性完全被消除.经过Jahn-Teller畸变,C42+分子就会从D4h对称性降低到D2h对称性,同时C42+分子的振动频率发生分解,频率的分解就意味着C42+分子的各向同性遭到破坏而呈现出各向异性.     

具有D_(3d)对称性构型的B_2H_6分子的Jahn-Teller效应与各向异性分析

依据Jahn-Teller(简写为J-T)效应理论与量子理论,利用群论和对称性分析的方法探讨具有D3 d对称性构型的B2H6分子的J-T效应及其相关问题。构建B2H6分子Eeg系统的电声耦合哈密顿量,利用么正平移变换将系统的哈密顿量分解为两部分,一部分是没有声子激发的哈密顿量,另一部分是有声子激发的哈密顿量。由此计算出Eeg系统的基态与激发态及其能量.结果表明:由于电声耦合作用的缘故,系统发生了J-T畸变,畸变导致在系统的势能面上形成了4个对称性为C2h的势阱.无论系统处在哪一个势阱中,系统原初二重简并的能级都将发生分裂,因此能级的简并性完全被消除.J-T畸变还导致B2H6分子从D3 d对称性降低到C2h对称性,同时B2H6分子的振动频率发生分解,而频率的分解致使B2H6分子的各向同性遭到破坏而呈现出各向异性.     

H4+分子离子的电声耦合与声子耦合及其杨-泰勒畸变的群论分析

利用群论和量子理论研究了具有D4h对称性构型的H4+分子离子的电声耦合与声子耦合及其杨-泰勒畸变等问题.研究发现,H4+分子存在5种不同的声子态,它们分别具有D4h群下的a1g、b1g、b2g、b2u与eu对称性,其中声子态eu具有红外活性,声子态a1g、b1g、b2g具有拉曼活性,而声子态b2u则是非活性的;在H4+的声子态中只有b1g、b2g是其活跃的声子态;声子态eu与eu之间的耦合将会产生耦合声子态a1g、b1g、b2g;由于电声耦合的缘故,H4+分子离子发生了杨-泰勒畸变,Egb1g与Egb2g系统的杨-泰勒畸变方向是D4h→D2h,而Eg(b1g+b2g)系统的畸变方向则是D4h→C2h,畸变的同时也将导致H4+分子的基态能级发生分裂.     

基于 C42分子的 T ? t2系统的频率约化矩阵计算

利用群论和微扰论计算了 C42+分子的 T ? t2系统在其4个具有 C3v 对称性势阱中的频率约化矩阵.文中首先探讨了任意的杨-泰勒系统的频率约化矩阵及其计算方法,随后借助 Mathematica 程序求出了 T ? t2系统在其4个对称性势阱中的频率约化矩阵,最后利用群论进一步分析了系统的振动频率分解与各向异性现象.结果表明,系统的杨-泰勒畸变导致系统的三重简并振动模式 t2的振动频率发生了分解,而系统的频率分解就意味着系统的各向同性遭到破坏而呈现出各向异性现象.     

基于C42+分子的Tt2系统的频率约化矩阵计算

利用群论和微扰论计算了C42+分子的T?t2系统在其4个具有C3v对称性势阱中的频率约化矩阵。文中首先探讨了任意的杨-泰勒系统的频率约化矩阵及其计算方法,随后借助Mathematica程序求出了T?t2系统在其4个对称性势阱中的频率约化矩阵,最后利用群论进一步分析了系统的振动频率分解与各向异性现象。结果表明,系统的杨-泰勒畸变导致系统的三重简并振动模式t2的振动频率发生了分解,而系统的频率分解就意味着系统的各向同性遭到破坏而呈现出各向异性现象。     

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