钠掺杂反式聚乙炔中孤子晶格的局域振动模

从包含电子－电子相互作用和外库仑势的ＳＳＨ推广模型出发，计算了在各个掺杂浓度（杂质等距离分布）下反式聚乙炔中孤子晶格周围的局域振动模。计算结果表明：在掺杂浓度为１．６７％时，反式聚乙炔存在１０个局域模；在浓度为３．３３％～１０．００％时，存在８个局域模；而在浓度大于１３．３３％时，所有的局域模都消失变为扩展模。     

顺式聚乙炔中极化子电子态的研究

本文在反式聚乙炔分立模型的基础上,考虑到顺式聚乙炔中的孤子对间存在着吸引力.引入孤子对间的禁闭势,作为顺式聚乙炔的分立模型.对顺式聚乙炔中极化子的电子态的研究发现:电子晶格耦合常数λ=0.4,对不同的禁闭参数r.在导带、价带的顶部或底部存在四个新的电子局域态;λ=0.25,对不同的禁闭参数,能隙中的二个新的局域态不出现.它们均为浅局域态.本文结果支持了最近发现孤子新的电子局域态的结果.本文方法可推广到基态具有非简并的类似系统.     

次近邻电子跳跃对顺式聚乙炔中双极化子的电子态和局域振动模的影响

在ＳＳＨ模型的基础上,考虑了次近邻电子跳跃对顺式聚乙炔元激发性质的影响,用数值计算的方法,研究了顺式聚乙炔中双极化子的能谱和电子态及其附近的局域振动模．结果表明：双空穴极化子能谱的电子－空穴对称性被解除,双极化子的电子束缚态数目及附近的局域振动模的数目都发生了改变．     

钠掺杂式聚乙炔中孤子晶格的局域振动模

从包含电子-电子相互作用和外库仑势的SSH推广模型出发,计算了在各个掺杂浓度(杂质等距离分布)下反式聚乙炔中孤子晶格周围的局域振动模.计算结果表明:在掺杂浓度为1.67%时,反式聚乙炔存在10个局域模;在浓度为3.33%~10.00%时,存在8个局域模;而在浓度大于13.33%时,所有的局域模都消失变为扩展模.     

一类广义 Fibonacci 准晶电子能谱分析

讨论一类广义Ｆｉｂｏｎａｃｃｉ准周期链ｏｎ＿ｓｉｔｅ模型的电子能谱，其原子排列由Ｂ→Ａ，Ａ→ＡＢＢ产生。重整化群方法分析表明，一级近似时能谱为五主支结构；二级近似时每个主支又有三分支。数值计算结果证实了以上的分析，但并未发现有明显的连续谱，这与ｔｒａｎｓｆｅｒ模型的谱不同。     

次近邻电子跳跃对顺式聚乙烯中双极化子的电子态和局域？…

在ＳＳＨ模型的基础上，考虑了交近邻电子跳跃对顺式聚乙炔元激发性质的影响，用数值计算的方法，研究了顺式聚乙炔中双极化子的能谱和电子态及其附近的局域振动模，结果表明，双空穴极化子能谱的电子－空穴对称性被解除，双极化子的电子束缚态数目及附近的局域振动模的数目都发生了改变。     

链间耦合对聚乙炔中量子晶格涨落和空间结构稳定性的影响

在Ｓｕ－Ｓｃｈｒｉｅｆｆｅｒ－Ｈｅｅｇｅｒ（ＳＳＨ）哈密顿量的基础上，加上链间电荷转移项，考虑链间耦合对聚乙炔中量子晶格涨落和空间结构稳定性的影响。考虑了链间耦合作用后，不同的链间结构具有不同的能量。对于能量低的结构，链间耦合将导致孤子禁闭，从而抑制量子晶格涨落。对于能量高的结构，链间耦合将导致孤子扩散，从而加大量子晶格涨落。     

库仑作用对顺式聚乙炔中极化子和双极化子稳定性的影响

采用包括库仑长程相互作用的扩展的紧束缚模型，研究了一维强关联体系－顺式聚乙炔（ｃｉｓ－ＰＡ）中极化子和双极化子的稳定性。发现库仑相互作用较弱时，双极化子稳定；库仑相互作用较强时，极化子稳定。     

NH_n,NH_m~+,NH_n~-(n=1,2,3;m=1,2,3,4)体系Gaussian-n和CBS-n方法物理化学性质的理论研究(一)NH,NH~+,NH~-体系

利用系统的理论方法研究ＮＨ，ＮＨ＋，ＮＨ－体系的物理化学性质：解离能，电子亲合势，离化能，质子亲合势，原子化能．这些方法有Ｇａｕｓｓｉａｎ－ｎ：Ｇ１，Ｇ２，Ｇ２（ＭＰ２）以及ＣＢＳ－ｎ：ＣＢＳ－４，ＣＢＳ－ｑ，ＣＢＳ－Ｑ，ＣＢＳ－ＡＰＮＯ．对所得结果及其误差进行比较和分析．     

NHn,NHm^＋,NHn^—（n=1,2,3;m=1,2,3,4）体系Gaussia …

利用系统的理论方法研究ＮＨ，ＮＨ＾＋，ＮＨ＾－体系的物理化学性质：解离能，电子亲合势，离化能，质子亲合势，原子化能，这些方法有Ｇａｕｓｓｉａｎ－ｎ：Ｇ１，Ｇ２，Ｇ２（ＭＰ２）以及ＣＢＳ－ｎ，ＣＢＳ－４，ＣＢＳ－ｑ，ＣＢＳ－Ｑ，ＣＢＳ－ＡＰＮＯ，对所得结果及其误差进行比较和分析。     

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.     

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     

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

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