1,3-二磷硅杂丙二烯及其相关分子的量子化学计算研究

使用ab initio（HF）密度泛函法（B3LYP,B3P86）,在6-311＋＋G（d,p）和6-311＋＋G（3af,2p）水平,对1,3-二磷硅杂丙二烯及其相关分子进行了优化构型的量子化学计算．计算结果表明,标题物分子Ⅰ-Ⅷ为弯曲几何构型,NBO分析表明,在标题物Ⅰ-Ⅳ中,末端Si、P原子有孤对电子,标题物Ⅰ中有较弱的Si←P配键和强的P≡P键,标题物Ⅱ中有S←P键和P=P健,标题物Ⅲ中有两个Si=P键,标题物Ⅳ中有P—Si键和Si≡p键．     

硅锗杂硫烯酮及其相关分子的量子化学计算研究

使用ab initio(HF)和密度泛函法(B3LYP,B3P86),在6-311 G(d,p)和6-311 G(3df,2p)基组水平下,对硅杂锗杂硫烯酮及其相关分子进行了优化构型的量子化学计算.计算结果表明,全部标题物Ⅰ到Ⅵ为反式弯曲几何构型.NBO分析表明,在各标题物中,末端Si、Ge原子上有孤对电子,标题物Ⅰ和Ⅳ中有Si←=O键,标题物Ⅱ中居中的Si原子上有p成份为主的空轨道,标题物Ⅲ中有Ge←=O键,标题物Ⅴ中有Ge←=S键,标题物Ⅵ中有Si←=S键.     

锗亚胺及其相关分子的密度泛函计算研究

在B3LYP/6-311++G(d,p)、B3LYP/6-311++G(3df,2p)和B3P86/6-311++G(3df,2p)水平优化计算了锗亚按、磷杂烯、磷杂锗烯和砷杂硅烯以及标题物质子化正离子的平衡几何构型.用优化计算的平衡几何构型,在B3LYP/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p)计算了各标题物的旋转势垒.在B3LYP/6-311++G(d,p)//B3LYP/6-311++G(d,p),B3LYP/6-311++G(3df,2p)//B3LYP/6-311++G(3df,2p)和B3P86/6-311++G(3df,2p)//B3P86/6-311++G(3df,2p)计算了各标题物的质子亲和能,质子化反应自由能(ΔG 298)和质子化反应的焓变(ΔH 298).计算结果表明标题物有较强的π键和负值较大的质子亲和能、ΔG 298和ΔH 298,有稳定的质子质子化正离子产物.计算的旋转势垒标表标题物分子有比较强的π键,质子化正离子的π键比对应的中性分子强.     

磷杂硅杂丙二烯及其相关分子稳定性的理论研究

简要综述了重主族多重键。尤其是重主族累积多烯化合物的合成及结构表征和理论研究方面的最新进展．使用Gaussian98量子化学计算程序包中的ab initio计算法(HF)、密度泛函数(B3LYP)和MP2法，在6-311G(d,p)和6-311 G(d，p)基组水平下，对磷杂硅杂丙二烯及其相关异构体进行了全优化几何构型的量子化学计算．计算结果表明：丙二烯型分子具有弯曲几何构型，在炔烃异构体中。含Si≡P和C≡C三键的异构体近乎为直线分子．含C≡Si三键的异构体是最不稳定的分子，且在硅原子上有强的棱锥化效应和明显的孤对电子特征．利用计算的分子总能量，原子净电荷分布和分子偶极矩对各标题的分子几何构型、物理和化学性质进行了分析和讨论，并由计算的相对稳定化能比较和确定了磷杂硅杂丙二烯及其相关异构体的相对稳定性．得到了含C≡P和Si≡P三键的异构体比相应的累积二烯异构体稳定的结论。     

锗杂硫烯酮及其相关分子的量子化学计算研究

使用ab initio(HF)和密度泛函法(B3LYP,B3P86),在6-311 G(d,p)和6-311 G(3df,2p)基组水平下,对锗杂硫烯酮及其相关分子进行了优化构型的量子化学计算.计算结果表明,标题物Ⅰ和Ⅲ为反式弯曲几何构型,Ⅱ和Ⅳ为弯曲几何构型.NB0分析表明,Ⅰ中Ge原子上有孤对电子,Ⅱ、Ⅲ、Ⅳ中有弯曲弱σ键,该键有明显的π键性质,Ⅰ中有C(←=)O键,Ⅲ中有C(←=)S键.     

磷杂烯及其相关化合物的密度泛函计算研究

在B3LYP／6-311 G(d，p)、B3LYP／6-311 G(3df,2p)、B3P86／6-311 G(3df,2p)水平优化得到了亚胺、磷杂烯、硅亚胺和磷杂硅烯以及相应的质子化正离子的平衡几何构型．用优化的几何构型在B3LYP／6-311 G(d，p)//B3LYP／6-311 G(d，p)水平计算了标题物的旋转势垒．在B3LYP／6-311 G(d，p)//6-311 G(d，p)，B3LYP／6-311 G(3df,2p)//B3LYP／6-311 G(3df,2p)，B3P86／6-311 G(3df,2p)//B3P86／6-311 G(3df，2p)水平计算了标题物的质子亲和能(E)、质子化反应自由能增量(AG298^θ)和质子化反应的焓变(△H298^θ)．计算结果表明标题物有强的π键和负值较大的质子亲和能、△G298^θ、△H298^θ，有稳定的质子化正离子产物．计算的旋转势垒说明标题物分了中Ⅰ的π键最强，Ⅲ的π键较弱．     

环三硅烯及其相关分子的量子化学计算研究

使用密度泛涵法（B3P86，B3LYP）和MP2法，在6-311 G（d,p）和6-311 G（3df,2p）基组下，对环三硅烯、环三锗烯和相关分子进行了优化几何构型的量子化学计算，计算结果表明，环三硅烯、二硅杂环三锗烯为平面分子，环三锗烯、二锗杂环三硅烯为反式弯曲几何构型，利用计算的分子总能量比较了二硅杂环三锗烯两种异构体和二锗杂环三硅烯两种异构体的相对稳定性。     

硅杂硫烯酮及其相关分子的量子化学计算研究

使用abinitio(HF)和密度泛函法(B3LYP,B3P86),在6-311 G(d,p)和6-311 G(3df,2p)基组水平下,对硅杂硫烯酮及其相关分子进行了优化构型的量子化学计算.计算结果表明,标题物Ⅰ和Ⅲ为反式弯曲几何构型,Ⅱ为弯曲几何构型,Ⅳ为线性平面分子.NBO分析表明,Ⅰ中Si原子上有孤对电子,Ⅱ和Ⅲ中有弯曲Si-Cπ键.     

二硅烯及其相关分子的量子化学计算研究

使用密度泛函法、MP2法和考虑组态相关作用的QCISD和CCD法，对重主族双键化合物二硅烯、二锗烯等进行了优化构型的量子化学计算．计算结果表明，H2X＝XH2(X＝Si，Ge，Sn，Pb)型分子均为非平面反式弯曲几何构型，亚甲基XH2的基态为单线态．利用计算的“单线态-三线态”能量差ΔEST和双键键能量Ea n分析并解释了非平面反式弯曲几何构型的形成条件和标题物中双键的相对强度．     

磷杂硅杂丙二烯及其相关分子稳定性的理论研究

简要综述了重主族多重键,尤其是重主族累积多烯化合物的合成及结构表征和理论研究方面的最新进展.使用Gaussian98量子化学计算程序包中的abinitio计算法(HF)、密度泛函数(B3LYP)和MP2法,在6 311G(d,p)和6 311+G(d,p)基组水平下,对磷杂硅杂丙二烯及其相关异构体进行了全优化几何构型的量子化学计算.计算结果表明:丙二烯型分子具有弯曲几何构型,在炔烃异构体中,含SiP和CC三键的异构体近乎为直线分子.含CSi三键的异构体是最不稳定的分子,且在硅原子上有强的棱锥化效应和明显的孤对电子特征.利用计算的分子总能量,原子净电荷分布和分子偶极矩对各标题的分子几何构型、物理和化学性质进行了分析和讨论,并由计算的相对稳定化能比较和确定了磷杂硅杂丙二烯及其相关异构体的相对稳定性,得到了含CP和SiP三键的异构体比相应的累积二烯异构体稳定的结论.     

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.     

Characterization of Ordovician carbonate reservoirs, southeastern Saskatchewan, Canada

The discovery of the prolific Ordovician Red River reservoirs in 1995 in southeastern Saskatchewan was the catalyst for extensive exploration activity which resulted in the discovery of more than 15 new Red River pools. The best yields of Red River production to date have been from dolomite reservoirs. Understanding the processes of dolomitization is, therefore, crucial for the prediction of the connectivity, spatial distribution and heterogeneity of dolomite reservoirs.The Red River reservoirs in the Midale area consist of 3～4 thin dolomitized zones, with a total thickness of about 20 m, which occur at the top of the Yeoman Formation. Two types of replacement dolomite were recognized in the Red River reservoir: dolomitized burrow infills and dolomitized host matrix. The spatial distribution of dolomite suggests that burrowing organisms played an important role in facilitating the fluid flow in the backfilled sediments. This resulted in penecontemporaneous dolomitization of burrow infills by normal seawater. The dolomite in the host matrix is interpreted as having occurred at shallow burial by evaporitic seawater during precipitation of Lake Almar anhydrite that immediately overlies the Yeoman Formation. However, the low δ18O values of dolomited burrow infills (-5.9‰～ -7.8‰, PDB) and matrix dolomites (-6.6‰～ -8.1‰, avg. -7.4‰ PDB) compared to the estimated values for the late Ordovician marine dolomite could be attributed to modification and alteration of dolomite at higher temperatures during deeper burial, which could also be responsible for its 87Sr/86Sr ratios (0.7084～0.7088) that are higher than suggested for the late Ordovician seawaters (0.7078～0.7080). The trace amounts of saddle dolomite cement in the Red River carbonates are probably related to "cannibalization" of earlier replacement dolomite during the chemical compaction.     

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.     

A computer generator for randomly layered structures

AcomputergeneratorforrandomlylayeredstructuresYUJia shun1,2,HEZhen hua2(1.TheInstituteofGeologicalandNuclearSciences,NewZealand;2.StateKeyLaboratoryofOilandGasReservoirGeologyandExploitation,ChengduUniversityofTechnology,China)Abstract:Analgorithmisintrod…     

An Index mechanism for multi-scale view in spatial databases

There are numerous geometric objects stored in the spatial databases. An importance function in a spatial database is that users can browse the geometric objects as a map efficiently. Thus the spatial database should display the geometric objects users concern about swiftly onto the display window. This process includes two operations:retrieve data from database and then draw them onto screen. Accordingly, to improve the efficiency, we should try to reduce time of both retrieving object and displaying them. The former can be achieved with the aid of spatial index such as R-tree, the latter require to simplify the objects. Simplification means that objects are shown with sufficient but not with unnecessary detail which depend on the scale of browse. So the major problem is how to retrieve data at different detail level efficiently. This paper introduces the implementation of a multi-scale index in the spatial database SISP (Spatial Information Shared Platform) which is generalized from R-tree. The difference between the generalization and the R-tree lies on two facets: One is that every node and geometric object in the generalization is assigned with a importance value which denote the importance of them, and every vertex in the objects are assigned with a importance value,too. The importance value can be use to decide which data should be retrieve from disk in a query. The other difference is that geometric objects in the generalization are divided into one or more sub-blocks, and vertexes are total ordered by their importance value. With the help of the generalized R-tree, one can easily retrieve data at different detail levels.Some experiments are performed on real-life data to evaluate the performance of solutions that separately use normal spatial index and multi-scale spatial index. The results show that the solution using multi-scale index in SISP is satisfying.     

Jane Eyre——A Feminist In The 19th Century

In the 19th century the society was controlled by men, and women were just appendants of them, they had not any rights and freedom. But Jane was an exception, she showed some characteristics of early feminist. Jane showed her characteristics of feminism in three aspects: rebellion, equality, and independence. These characteristics were helpful to her success, and feminism is the only way out for women of that time.     

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-