f^2组态离子在三角配位场中的库仑矩阵元计算

通过选用与群链相匹配的单电子基矢，使其直积构成多电子ｆ＾Ｎ体系的Ｄ３包含Ｃ３旋量群的不可约表示的基矢，并讨论了有关的Ｃｏｕｌｏｍｂ矩阵元的计算。     

一种确定电子轨道自旋角动量耦合基矢的简便方法

量子力学教材中对于多个角动量耦合基矢的确定,由于其计算上复杂,往往通过查表得到.以电子轨道自旋角动量耦合为例,介绍确定耦合基矢的另一种方法.结果表明,该方法简便,且对理论上计算原子光谱精细结构有十分重要的意义.     

直积空间中双电子体系自旋角动量耦合问题的研究①

在直积空间中利用直积方法给出了双电子体系的自旋角动量的非耦合表象和耦合表象的基矢之间的对应关系。结果表明直积方法在处理双电子体系的自旋角动量耦合问题思路清晰简洁,同时由于求解中是利用矩阵形式进行运算,这对于利用模拟软件处理多电子体系的量子问题具有很好的理论指导意义。     

氦原子Rydberg态1D-3D谱项分裂值的多体微扰计算

通过自洽迭代求解Hartree方程得到各组态下的轨道波函数。以此构造组态波函数为基矢,对氦Rydberg态1snd组态的^1D—^3D谱项分裂值进行了多体微扰计算,计算结果与实验结果符合得较好。对于由同科电子构成的组态,由于没有相应的^3D谱项,所以由此计算得到的二级以上单态、三重态的能级修正值是不对称的。     

东海龙头鱼矢耳石形态特征研究

以2011年9-11月和2012年3-5月在舟山渔场捕获的496尾龙头鱼为样本,采用主成分分析、回归分析等方法对龙头鱼矢耳石形态特征进行了研究。结果显示,龙头鱼矢耳石呈不规则卵圆形,其基叶较长,翼叶不发达;后端具波纹状叶形晶状突,无后基叶和侧基叶。龙头鱼矢耳石形态指标AD(L)、CE(H)、OA(L1)、OD(L3)、AH(b1)、BG(b2)、AB(c1)和AG(c2)可代表龙头鱼矢耳石主要形态特征。8个指标均与体长及纯重呈显著正相关,其中L与体长及纯重相关性最强。龙头鱼矢耳石各指标值对长轴长的比值与其体长均不存在显著相关性,其耳石形态在生长过程中较为稳定。     

海森堡链XY模型在一定位型下的能谱

先简单说明置换群产生完备基矢的知识,然后介绍XY模型的哈密顿算符作用于完备基矢形成能量矩阵并观察一定位型下能谱随参数的变化情况.     

异质富勒烯C44X6(X=N,B)的密度泛函理论研究

在混合密度泛函B3LYP理论下,用6-31G*基函数对异质富勒烯C44X6(X=N,B)的三种异构体D3(Ⅰ),C3,D3(Ⅱ)进行了几何构型优化.计算了前线轨道能级差、电离势、电子亲和势、绝对电负性、整体硬度和分子静电势.计算结果表明,所研究的C44X6(X=N,B)三种异构体中,具有D3(Ⅰ)对称性的异构体具有最低的能量.与全碳分子C50相比,D3(Ⅰ)异构体具有较小的电离势I、电子亲和势A、绝对电负性χ和球外的静电势,这说明它们更容易被氧化和与亲电试剂反应.     

倒易晶格原胞与基底变换

通过对正格子与倒格子原胞基矢的分析,指出两种基矢实际上构成三维线性空间的两个基底,并给出了基底变换矩阵以及任意矢量在两基底下的坐标联系.     

异质富勒烯[4,6]-C22X2（X=B,N）的密度泛函理论研究

在混合密度泛函B3LYP理论下,用6-31G（d）基函数对同位置取代[4,6]-C24所得的3种衍生物（C22BN,C22B2和C22N2）进行了几何构型优化和频率分析,计算了前线轨道能级差、电离势、电子亲和势、绝对电负性和整体硬度.结果表明,所研究的C22X2（X=B,N）3种衍生物中,C22B2具有最小的电离势I、电子亲和势A和绝对电负性χ,这说明它更容易被氧化和与亲电试剂反应.与全碳分子C24相比,B,N的取代降低了富勒烯分子的稳定性.     

几种黄酮类化合物核磁共振谱的理论研究

在B3LYP／6—31G水平下优化了3种黄酮类化合物的几何构型．在振动分析中，均未出现虚频率．在B3LYP／6—31G的水平下采用了GIAO方法计算了该类化合物的核磁共振碳谱．研究结果表明：3种分子均有分子内氢键形成，且分子内氢键的键长为0．17nm左右．讨论了羟基引入之后对邻近C的化学位移的影响．从取代基对NMR的影响来看，随着取代基对苯环的供电子能力的加强，取代基邻近的一些C的化学位移有所改变．     

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