边界振动的微腔中薛定谔猫态的产生

采用全量子理论,考虑了边界振动的微腔(振动边界视作频率为ωm的量子谐振子)与单模辐射场构成的系统,在薛定谔绘景中,给出了系统的时间演化算符,得到了系统的态函数随时间的演化关系.结果表明,当振动边界回到初态时的腔场态能给出许多与已有文献不同的薛定谔猫态,且通过调整单模辐射场的频率可以选择想要的薛定谔猫态.     

Application of coupled equation method on resonance processes of atomic lithium

The coupled equation method (CEM) has been applied to investigating the resonance structures for the ground state ls~22s~2S of the neutral lithium from the first threshold up to 64.5 eV.Resonance structures of atomic lithium due to single excitations of the ls and 2s electrons are studied by infinite-order calculations in detail.The effect of spin-orbit splitting is also included for some of the low-lying ls2snp(↑↓) resonance, and the influence of the interference between ls2s ~3Snp↓and ls2s ~1Snp↑states on the resonance structure has been confirmed theoretically.The results show that the presented technique can give the reasonable resonance structures very well in photoionization processes.     

(CH3)2和(NH2)2基团修饰的齐聚苯乙炔分子电子输运性质研究

采用密度泛函理论和非平衡格林函数相结合的方法研究了S原子作为单、双端基的(CH₃)₂-OPE (齐聚苯乙炔)和(NH₂)₂-OPE分子在金电极间的电子输运性质. 通过第一性原理优化计算获得分子部分稳定结构, 再置于Au电极之间构成两极系统, 然后再优化整个两极系统获得稳定结构. 另外, 通过非平衡格林函数方法计算了两极系统的电子输运性质. 计算结果表明, 不同的修饰基团和桥接方式可以导致两极系统的开关效应、负微分电阻行为和整流行为等不同的电子输运性质. 通过计算不同偏压下的分子体系投影轨道电子分布、透射谱、态密度, 对这些新异的电输运性质出现的机理进行了解释.     

Photo-detachment cross section of H- near two parallel interfaces

The photo-detachment cross section of H^- near two parallel elastic interfaces is derived and calculated by using the closed orbit theory. The photo-detachment cross section of H^- near two interfaces is shown to exhibit multi-periodic oscillations when the distance between the H^- and the interface is varied. Each peak in the Fourier transformed photo-detachment cross section corresponds to the length of a closed orbit, which is quite similar to the case of atomic spontaneous emissions in a dielectric slab. This study provides a new understanding of the photo=detachment process of H^- in the presence of interfaces.     

聚乙二醇蓄热调温性能及其在功能纺织品上的应用

对聚乙二醇(PEG)的自身交联及其与纤维素纤雏之间的交联反应进行了研究，探讨了交联前后PEG热活性的变化，并对PEG在焙烘交联时的受热稳定性以及分子量对热活性的影响进行了讨论。研究表明，PEG发生交联反应后，热性能参教产生偏移，热活性降低；热活性与分子量有直接关系；过高的焙烘温度将导致PEG氧化降解，热活性下降。在适宜的工艺条件下，纺织品经PEG后整理可获得热活性。     

Theoretical study on the complexes of He, Ne and Ar

This paper investigates the effect of basis sets through the potential energy curves(PECs) of six rare gas complexes He 2,Ne 2,Ar 2,He-Ne,He-Ar,and Ne-Ar.The coupled cluster singles and doubles method with perturbative treatment of triple excitations,doubly augmented basis sets of d-aug-cc-pVQZ,bond functions,and basis set superposition errors are employed.The diffuse function is more effective than the polarization function on describing the dissociation energy.The PECs are fitted into analytical potential energy functions(APEFs) using three expressions.It is found that all the expressions are suitable for describing the complexes of rare gases.Based on these APEFs,the spectroscopic parameters are calculated and the results are compared with the theoretical and experimental data available in the literature.     

微波等离子体引发合成P(AMPS/NIPA)新型智能凝胶及其性能

以2-丙烯酰胺-2-甲基丙磺@（AMPS）和异丙基丙烯酰胺（NIPA）为单体,通过微波等离子体引发聚合制备了新型二元智能凝胶P（AMPS／NIPA）,并对其性能进行了研究。探讨了等离子体功率及处理时间对聚合反应的影响;研究了该凝胶的温度敏感性、吸水／失水动力学和pH敏感性及其影响因素;对凝胶的组成及三维交联网络结构进行了表征。结果表明,P（AMPS／NIPA）二元智能凝胶具有高的溶胀比、很好的温度敏感性和pH敏感性以及快的智能响应速率。     

Density-dependent photoabsorption cross sections of atomic Xe

The evolution of the photoabsorption cross sections of atomic xenon with number densities varying from ideal gas to condensed matter has been studied by an alternative view in the present work.The alternative expressions of the photoabsorption cross sections presented by Sun et al recently were used with the local field models that has proven to be generalized easily to multiatomic systems including molecules and condensed phase systems.The present results show that the variation of the photoabsorption cross sections of atomic xenon in the giant resonance region from the isolated to the condensed conditions is very small,which agrees well with the variation law of the solid and gas experiments.     

高密度体系光电离截面新表达式的应用

利用实验光谱学的Beer Lambert定律和介质中的麦克斯韦方程组，建立了精确的光吸收（光电离）截面表达式，并通过一个随体系粒子数密度和宏观复介电常数而变化的变换函数，将严格截面公式与Fano和Cooper 1968年建立的理想气体的光电离截面公式直接联系起来.建议：1)当知道某密度下正确的体系宏观复介电常数β,γ时，可直接由严格表达式求得高密度下非理想状态的正确光电离截面；2)或当知道该体系的粒子微观极化率η,ζ和其理想气体的精确截面时，用上述变换公式间接求得其他密度时的光电离截面.对氩原子和氙原子的应用表明：当缺乏β,γ时，可由某一合理的宏观电极化率物理（例如克劳修斯-莫索缔）模型来计算β,γ，从而获得高密度体系的截面.这样获得的结果符合被散射物质的光电离（光吸收）截面随体系粒子数密度增大而增加的客观散射现象.而且，考虑了高密度真实体系中粒子间相互作用的宏观电极化率模型越正确，如此求得的散射截面的误差就越小. 关键词： 光电离截面 光吸收截面 介电常数 极化率