分子中电荷分布计算方案的研究

用类氢原子轨道的平方作为密度基函数，用最小二乘方法拟合分子的电子密度函数，得到分子中各原子上的电子布居和净电荷。密度基函数的用拟合自洽场计算得到的基态原子的电子密度函数的方法优化，当氢的密度基函数的指数取１时，分子中的氢原子分布了太多的电荷，为此，Ｈ原子的指数指数用拟合比分子的电子密度函数的方法优化。     

PuN分子的结构与垂直电离势的理论计算

在Pu原子的相对论有效原子实势近似下，N原子用6—311G*全电子基函数，用密度泛函B3LYP方法计算得到PuN分子离子基态X^6∑^ ,PuN^ 分子离子基态X^5∑^ 和PuN^2 分子离子基态X^4∑^ 的结构与势能函数、力常数与光谱数据，并算出PuN分子的垂直电离势．     

MgH2基态分子结构与势能函数

用从头算CCSD(T)方法和aug-cc-pVTZ基函数对MgH2分子的结构进行优化,得到其平衡几何构型和谐振频率.根据原子分子反应静力学原理得到可能的电子状态和基态分子的离解极限.并用多体展式理论导出MgH2基态分子的解析势能函数.     

MgH2基态分子结构与势能函数

用从头算CCSD（T）方法和aug-cc-pVTZ基函数对MgH2分子的结构进行优化,得到其平衡几何构型和谐振频率．根据原子分子反应静力学原理得到可能的电子状态和基态分子的离解极限．并用多体展式理论导出MgH2基态分子的解析势能函数．     

La2分子结构与基态分子势能函数

用相对论有效原子实势，在密度泛函理论(DFT)和组态相关理论(QCISD)水平上优化计算了La2分子的结构．根据原子分子反应静力学原理，导出La2分子可能的电子状态和离解极限，用DFT中的B3LYP方法计算了基态X1∑g^ 势能曲线，拟合得到Murrell-Sorbie解析势能函数，并首次计算得到基态X1∑g^ 的谐振频率、热力学性质、力学与光谱数据。     

RuH和RuN分子及其分子离子的基态结构与性质

在Ru原子相对论有效原子实势和LanL2DZ基函数近似下，使用密度泛函理论B3LYP方法和H、N原子6—311G＊＊基函数分别对RuH、RuN分子与RuH^＋、RuN^＋分子离子进行几何优化，得到基态电子状态分别为X^4∑、X^2∑、X^3∑和X^1∑，基态势能函数可用Murrell—Sorbie函数表达，并计算得到相应的力常数与光谱数据以及RuH、RuN分子的垂直电离势．     

用新的双原子分子解析势能函数—ECM势研究异核双原子分子势能

作者对一种新的双原子分子的解析势能函数-ECM势的特性作了研究,并将其应用于一些异核双原子分子的电子基态和激发态;CO-X^1∑^ ,CO-A^1Ⅱ,NO-X^2Ⅱ,NO-B^2Ⅱ,NH-X^3∑^-,NH-A^3Ⅱ和BeN-X^4∑^-等,得到了比Murrell-Sorbie势更好的结果,进而说明ECM势是一种较好的双原子分子（特别是对激发态）的解析势能函数。     

RuB分子和RuB+分子离子基态结构与性质研究

在Ru原子相对论有效原子实势和Lanl2dz基函数近似下,使用密度泛函理论B3LYP方法和B原子6-311G**基函数分别对RuB分子和RuB 分子离子进行几何优化,得到基态电子状态分别为X2Σ和X3Σ,基态势能函数可用Murrell-Sorbie函数表达,并计算得到相应的力常数与光谱数据以及RuB分子的垂直电离势.     

氯化硼分子及离子的势能函数与垂直电离势

用原子分子反应静力学原理推导出了BCl^n(n=0、 1、 2)分子及离子的基态电子状态及其离解极限．基于cc-pVDZ水平基组，用B3LYP方法计算了其分子及离子的平衡几何、电子状态，在此基础上分别计算了BCl、BCl^ 的Murrell-Sorbie(M-S)解析势能函数和BCl^2 Zhu-Wang(ZW)解析势能函数及其对应的力常数、光谱参数，计算表明BCl^ 、BCl^2 势能曲线均具有对应于稳定平衡结构的极小点，说明BCl^ 、BCl^2 可稳定存在。     

12CH分子基态(X2Π)的结构与势能函数

使用密度泛函理论的B3LYP方法、电子偶合相关簇CCSD（T）方法和二次组态相互作用QC ISD（T）方法分别计算了12CH分子的基态（χ2Π）的平衡结构、振动频率、离解能.根据原子分子反应静力学原理,导出了12CH分子基态（χ2Π）的合理离解极限.采用最小二乘法拟合Murrell-Sorbie函数得到了相应的势能函数和与该基态相对应的光谱常数（Be,ωe,αe,和ωeχe）,计算结果与实验数据符合得较好.     

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