PuC分子的结构与垂直电离势的理论计算

在Pu的相对论有效原子实势近似和C的6－311G＊全电子基函数下，用密度泛函B3LYP方法计算得到PuC分子基态X^5∑^-，PuC^ 分子离子基态X^８∑^-和PuC^2 分子离子基态X^9∑^-的结构与势能函数、力常烽与光谱数据，并算出PuC分子的垂直电离势。     

PuH分子的势能函数与垂直电离势的理论计算

用密度泛函B3LYP方法计算得到PuH分子基态X^8∑^-,PuH^ 分子离子基态X^7∑^-和PuH^2 分子离子基态X^8∑^-的势能函数、力常数与光谱数据，并算出PuH分子的垂直电离势。     

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．     

LiH，Bell和BH基态分子结构与势能函数

用高级电子相关偶合簇方法CCSD（T）和aug-cc-pVTZ基函数计算研究了LiH，BeH和BH基态的结构与势能函数，导出了分子的光谱数据，结果表明，LiH，BeH和BH分子基态分别为X^1∑^＋，X^2∑^＋和X^1∑^＋，基态势能函数均可用Murrell-Sorbie function来表达。     

PdHn+(n=1,2,3)分子离子的稳定性

采用密度泛函理论中B3LYP方法,Pd原子和H原子分别使用相对论有效原子实势SDD和6-311＋＋G^＊＊基组对PdH^＋、PdH^2＋和PdH^3＋分子离子的势能曲线与稳定性进行计算研究,结果表明PdH^＋分子离子基态电子态为X^1∑,能稳定存在,势能函数可用Murrell-Sorbie函数表达,并首次计算得到相应的力常数与光谱数据;PdH^2＋分子离子基态为X^2∑,能稳定存在,势能函数不可用Murrell-Sorbie函数表达,PdH^3＋分子离子不能稳定存在．     

UC分子结构与势能函数

在U原子的相对论有效原子实势近似、C原子6-311G*全电子基函数下，用密度泛函B3LYP方法研究了UC分子基态和低激发态的结构与势能函数，导出了分子的力常数和光谱数据。结果表明，UC分子的基态电子状态为X^5∑，离解能2．1508eV。     

LiH6＋和LiH^-势能函数与光谱参数的理论计算

用密度泛函理论B3LYP方法和6-311＋＋G^＊＊基函数对LiH^＋和LiH^-分子离子进行理论计算研究。结果表明，这两个分子离子的基态均为χ^2∑，其势能函数可以用Murrll-Sorbie来表达。通过势能函数参数得到分子离子的光谱数据。     

BeO分子基态（X^1∑^＋）的结构与势能函数的理论研究

采用量子力学abinitio从头算,运用Gaussian03软件包中的三种方法结合不同基组优化计算了BeO分子基态（X^1∑^＋）的结构,选用二次组态相互作用QCISD（T）方法结合、6-311＋＋G＊＊（3af,3N）基组对BeO分子基态（X^1∑^＋）进行了单点能扫描计算;用Murrell-Sorbie函数表示分子解析势能函数,得出了相关系数和力常数,并计算出了BeO分子的光谱数据（ωe、ωeXe、Be、αe、De）,结果与实验光谱数据吻合较好。     

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。     

YHn+(n=1,2,3)分子离子的稳定性

在Y原子相对论有效原子实势和基函数SDD下,使用密度泛函理论B3LYP方法和H原子6-311++G* *基函数分别对YH+,YH2+和YH3+分子离子的势能曲线与稳定性进行理论研究,结果表明YH+分子离子基态电子状态为X2∑,能稳定存在,势能函数可用Murrell-Sorbie函数表达,并首次计算得到相应的力常数与光谱数据;YH2+分子离子基态为X1∑,能稳定存在,势能函数不可用Murrell-Sorbie函数表达,YH3+分子离子不能稳定存在.     

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