原子特征参数δ_i~′和连接性指数~mL及其应用

原子特征参数 (δ′i)被定义为 :δ′i =Zi·Xpi2 · (ni- 1) - 1.由δ′i 建构无机分子的连接性指数 ( mL) ,其中 :0 L =Σ(δi′) 0 .5,1L =Σ(δi′·δj′) 0 .5.( 0 L) 2 与 33种过渡元素卤化物的ΔfH 的 R 为 0 .9692 ,( 1L) 0 .5与 2 0种碱金属卤化物的ln( 1/ U)的R 为 0 .994 8,均优于文献方法     

原子特征参数δi′和连接性指数mL及其应用

原子特征参数 (δ′i)被定义为 :δ′i =Zi·Xpi2 · (ni- 1) - 1.由δ′i 建构无机分子的连接性指数 ( mL) ,其中 :0 L =Σ(δi′) 0 .5,1L =Σ(δi′·δj′) 0 .5.( 0 L) 2 与 33种过渡元素卤化物的ΔfH 的 R 为 0 .9692 ,( 1L) 0 .5与 2 0种碱金属卤化物的ln( 1/ U)的R 为 0 .994 8,均优于文献方法     

改进的价连性指数用于烃衍生物标准生成焓的研究

对分子价连接性拓扑指数中杂原子价点价δνi 进行了改进 ,重新定义了一个价点价δhi。并用δhi 构建的新价连接性拓扑指数nχh(n =0 ,1,2 ,3,… ,n)中 0价、1价、2价连接性拓扑指数研究了烃衍生物标准生成焓 -ΔfHm(g) 与其之间的相关性 ,相关系数均在 0 .99以上。δhi 和nχh具有物理意义明确、计算简便等优点     

改进的价连性指数用于烃衍生物标准生成焓的研究

对分子价连接性拓扑指数中杂原子价点价δi进行了改进,重新定义了一个价点价δi^h。并用δi^h构建的新价连接性拓扑指数^nX^h(n=0,1,2,3,…,n）中0价、1价、2价连接性拓扑指数研究了烃衍生物标准生成焓－△fHm(g)^θ与其之间的相关性,相关系数均在0．99以上。δi^h和^nX^h具有物理意义明确、计算简便等优点。     

电负性连接性拓扑指数mD及其对无机物理化性质的预测

本文对Randic分子连接性拓扑指数 mX的核心概念“点价”δi 进行修改 ,构建了电负性连接性拓扑指数 mD .用mD的 0、1阶指数分别与 2 0种碱金属卤化物的晶格能U、ΔrHm、离子水化能ΔrGθm 、5 1种金属离子水合热ΔrHθh 进行关联 ,拟合成若干个线性方程 .相关系 (指 )数均大于 0 95 ,最好的为 0 9973 ,满足优级或良级标准 .结构选择性达到唯一性表征 ,预测取得了较好的结果 .     

价电子轨道平均能量连接性指数mB及对无机氢化物酸性的预测

对Randic分子连接性拓扑指数mX的概念"点价"δi进行改造,构建了一种新的分子连接性拓扑指数,即价电子轨道平均能量连接性指数mB.用mB的0,1阶指数0B,1B与周期表中P区无机氢化物的pKa1关联,拟合成2个线性方程,其相关系数与相关指数分别为0.994 2和0.994 6,拓扑指数的结构选择性满足唯一性表征.预测取得了较好的结果.     

gi,mG及其应用

原子点价 (gi)定义为 :gi=(1 m2 i)· (χpin i) 0 .5.gi与Ln3 离子的 5种理化性质具有良好的相关性 ,由 gi得出的计算值优于文献的计算值 由 gi 建构原子点价连接性指数 (mG) ,其中 :0 G =Σ(gi) 0 .5,1G=Σ(gi·gj) 0 .5.0 G ,1G与 4 7种无机物晶格能 (U)的线性回归方程为 :U=- 312 .13 2 72 .980 G 2 85.6 91G ,R =0 .9990 .其预测值与实验值基本吻合 ,优于相应的理论值 mG具有良好的结构选择性和性质相关性     

kδmY及其应用

原子的价电子能级指数(kδ)被定义为:(kδ=(n1-1)·√m2+∑Eif),其中∑Eij为原子的价电子能级值之和.Ln3+离子的3δ与其理化性质(P)的相关性优于文献方法.由kδ建构价能连接性指数(mY),其中:0Y=∑(kδi)-0.5,1Y=∑(kδi.k′δj)-0.5.0Y、0Y2与33种AnXm过渡元素卤化物标准生成焓的相关指标依次为0.9463,0.9818.1Y与20种碱金属卤化物晶格能的r为0.984 1.kδ、mY的物理意义清晰、计算简单、应用方便.     

氯代苯和部分氯代酚的生物活(或毒)性定量研究

在分子拓扑理论的基础上,根据分子中成键原子i价层电子结构特征和所处的化学环境,提出一个新的计算顶点原子价点价δYi方法:δY i=mi Z(i-hi)+ΣLi×L[()]j/n2i[L(i+1)/pi],以δYi为基础构建了价连接性指数mYt,通过逐步回归法对化合物的拓扑参数进行筛选,所得最佳参数与氯代苯和部分氯代酚的生物活(或毒)性进行定量构效关系研究(QSAR)。结果表明:2D(Two-dimensional)指数mYt和3D(Threedimensional)指数QC对这些化合物的生物活(或毒)性具有良好的结构选择性,且所建模型具有良好的预测能力、较好的可靠性和稳健性。     

价轨道能量差连接性指数m~F与无机氢化物pKa_1的关系

该文运用徐光宪院士的 E_i=n_i+0.4L 公式,对 Randic 分子连接性拓扑指数 ~mX 的核心概念“点价”δ_i进行改造,构建了一种新的价轨道能量差连接性指数~mF,用其0,1阶指数~0F、~1F 与 p 区无机氢化物的 pKa_1,值关联,拟合成2个线性方程。其相关系数与相关指数分别为0.9934与0.9940,拓扑指数的结构选择性满足唯一性表征,预测取得了较好的结果。     

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