CH_xO(x=1,2)与NH_y(y=0,1,2)自由基反应机理的理论计算

采用MP2方法,在6-311G**和6-311++G**基组水平上优化CH2O、CHO分别与N、NH、NH2发生吸氢反应时的过渡态结构,通过振动分析,对过渡态结构进行确认;在此基础上,应用IRC理论分析了最小能量途径(MEP)上相互作用分子间化学键的变化;采用QCISD方法在6-311++G**基组水平下对各反应驻点进行单点能量校正,计算了反应活化位垒.研究表明所有反应均以协同方式进行,从反应物CH2O与N、NH、NH2到最终产物CO、NH3,反应均放热,产物渐趋稳定;6个反应中,链式反应(1)、(5)是最容易的反应途径.通过反应途径的量子拓扑分析,发现CH2O与N、NH、NH2反应化学键的断开与形成基本上都处于过渡态(S=0)附近,CHO与N、NH、NH2反应时,键的形成和断开在过渡态之后.     

Uub(Z = 112)和Hg(Z = 80)元素的原子结构和激发态性质

在全相对论理论框架下, 通过细致考虑电子关联效应和Breit相互作用, 计算了Uub(Z = 112)和Hg(Z = 80)原子的激发态结构、共振吸收振子强度及其一价和二价离子的基态. 通过与同族Hg元素的比较, 进一步分析了相对论效应和电子关联效应对Uub元素的价轨道性质、激发态结构及一价和二价离子的基态的影响, 并预言了Uub元素的两个可能被实验观测到的共振态的能级位置和吸收振子强度.     

微分方程x=φ(y)-F(x),y=-g(x)存在中心的判别准则

利用奇点理论和变换研究微分方程中心的存在性,给出了两个判别准则。     

关于方程sumk=0ton(b-2~rk)~l=sumk=1ton(b+2~rk)~l

本文证明了:设 l、n、b、r 为正整数,方程 (b-2~rk)~l= (b+2~rk)~l 仅有正整数解 l=1,b=2~rn(n+1)和1=2,b=2~(r+1)n(n+1).     

Composition dependence of viscosity for Al_(1-x)Mg_x(0=x=0.10) alloys

Viscosities of molten Al(1-x)Mgx (0≤x≤0.10) alloys have been measured in the temperature range of 973 K―1173 K by a torsional oscillation cup method. The viscosity dependence on temperature for Al(1-x)Mgx (0≤x≤0.10) melts obeys Arrhenius equation. The viscosity increases with increasing mag-nesium concentration in the investigated system. There is an important relationship between viscosity and its glass-forming ability for metallic melt.     

关于系统x=φ(y)-F(x),y=-g(x)的极限环之唯一性

对非线性系统 (1)用文献 [1]的思路和方法 ,给出了一个极限环存在的唯一性定理 ,去掉了文献 [1]定理 1的条件 1) ,使该定理的条件更容易验证 ;然后将该定理应用于以生化反应为背景的一类平面四次微分系统 ,得到了该系统有唯一单重稳定的极限环的充分条件 ;应用于文献 [3]的三次系统 ,所得结论与文献 [3]相同     

系统=φ(y)-F(x),=-g(x)零解的全局渐近稳定性

本文给出了广义Ｌｉéｎａｒｄ系统零解全局渐近稳定的充要条件．所得结果包含了文献［１—６］的主要结果     

关于数论函数方程φ(n) =S(n5)

对于正整数n,设φ(n)和S(n)分别是Euler函数和Smarandache函数.证明了:方程φ(n)=S(n5)仅有解n=1,64.     

Diophantus方程Σni=0(x+i)2=y2的正整数解(Ⅰ)

探讨Diophantus方程Σni=0(x+i)2=y2在n≤50下的正整数解问题,得到了以下结果:Diophantus方程Σni=0(x+i)2=y2在n≤50下有正整数解的充要条件为n∈{1,10,22,23,25,32,46,48,49}.     

(integral from n=a to b(f(x)g(x)dx))~2≤integral from n=a to b(f~2(x)dx) integral from n=a to b(g~2(x)dx)的多种证法

本文介绍Cauchy-schwarz(柯西-施瓦茨)不等式的几种证法。     

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.     

Design and analysis of generic LBS application developing platform

Location based services is promising due to its novel working style and contents.A software platform is proposed to provide application programs of typical location based services and support new applications developing efficiently. The analysis shows that this scheme is easy implemented, low cost and adapt to all kinds of mobile nework system.     

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