TEK-GKS 在量子化学中的应用——自动选取截面连续绘制定域分子轨道等值图

利用 TEK-GKS 图形软件,我们设计了自动选取截面连续绘制定域分子轨道等值图的程序,并对 C_6H_6和〔Cl_2FeS_2MoS_2〕~(2-)分子进行了应用。     

DFT Study of Electron Affinities of o-, m-,p-Halobenzyl Radicals

The electron affinities of the isomer XC6H4CH2/ XC6H4CH2- (X=F, Cl, Br) species have been determined using seven density functional theory (DFT) methods. The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted DZP++. Three different types of the neutral-anion energy separations reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). The most reliable adiabatic electron affinities are obtained at the DZP++ BPW91, BP86, and B3LYP level of theory. The BPW91 methods are the closest to the experiment values; The BHLYP method predicts the smallest EAad and B3P86 method predicts the largest EAad, which are the worst reliable methods. In addition, for a given halogen substituent, the meta isomer has the largest electron affinity and the para isomer has the smallest.     

场与约瑟夫森结耦合系统中的零点能和零点涨落

研究介观约瑟夫森结与量子化电磁场相互作用系统.用幺正变换技术对耦合系统的哈密顿实施对角化,得到耦合系统的零点能和零点涨落,显示了场与约瑟夫森结子系统磁通和电荷的基态量子涨落特点.当耦合系统处于其最低能态(无辐射状态),场结子系统能够显示非经典行为.     

气溶胶OT 修饰的PbS 纳米粒子飞秒反饱和吸收

目的制备表面经AOT修饰的PbS纳米微粒,测定其超快非线性光学特性. 方法利用微乳液法制备表面经AOT修饰的PbS纳米微粒并利用飞秒激光技术研究其超快光学性质. 结果观察到超快反饱和吸收过程,弛豫时间约为100fs. 结论超快反饱和吸收来源于双激子效应和捕获载流子诱导的斯塔克效应,样品表面的化学修饰环境对超快非线性光学性质有很大的影响.     

小电容约瑟夫森结端电压的动力学行为

目的研究跨越小电容约瑟夫森结电压的动力学行为. 方法用一个介观约瑟夫森结与单模量子化辐射场的耦合模型进行研究. 结果导出了一个高斯型包络因子. 该因子显示了量子崩溃与复原现象. 结论研究表明,在压缩态场作用下,电压的时间演化行为能够显示量子崩溃与复原现象.     

阶梯等温结晶法处理后聚丙烯的熔融行为及其影响因素

采用差示扫描量热法分析了聚丙烯经阶梯等温结晶法处理后的熔融行为,考察了相对分子质量、等规度及共聚单体对聚丙烯熔融行为的影响,并采用Thom son-G ibbs方程计算了所形成结晶的片晶厚度分布。实验结果表明,均聚等规聚丙烯经阶梯等温结晶法处理后的熔融曲线有4个典型的熔融峰;高相对分子质量或高等规度的聚丙烯含有更多较长的丙烯序列,形成更多较厚的片晶;随聚丙烯相对分子质量的增加或等规度的提高,高温区间熔融峰的相对峰面积明显增加;而共聚单体的插入会明显降低熔融温度范围,使部分高温区间的熔融峰消失。     

Ab Initio and DFT Study of Magnesium Sulfate Contact Ion Pairs

The stuctures of contact ion pairs of magnesium sulfate were studied. The geometries of contact ion pairs of MgSO4(H2O)n(n=1-6) were optimized by using Hartree-Fock (HF/6-31 G^*, HF/6-311 G^** )and density functional theory (DFT) (B3LYP/6-31 G^* , B3LYP/6-311 G^** ) methods. The stable struc-tures of monodentate, bidentate and tridentate contact ion pairs were obtained. The bidentate structure of contact ion pairs are the most stable compaired with the monodentate and tridentate ones for the same composition. The hydration enthalpies of contact ion pairs of MgSO4(H2O) n (n = 1- 4) increase with their hydration numbers.     

量子化光场作用下超导电荷比特的Pancharatnam相

考虑一个在经典电压偏置和量子化微波场作用下的电荷库伯对箱,研究了该系统的Pancharatnam相和几何相的时间演化行为,研究发现Pancharatnam相随时间是减小的,几何相随时间是增加的,并且当Pancharatnam相减小的速率增大时,几何相增加的速率减小;反之当Panchaxatnam相减少的速率减小时,几何相增加的速率增加.     

Erythrocyte-Like Mg(OH)2 Microspheres Self-Assembled by Nanocrystallites

The erythrocyte-like magnesium hydroxide microspheres were synthesized in large scale through a simple solution phase route. The structures and morphologies of the products were analyzed by the X-ray diffractometer (XRD),scanning electron microscope (SEM),transmission electron microscope (TEM) and high-resolution transmission electron microscope (HRTEM). The possible growth mechanism of the nanostructure was discussed briefly and the potential application was proposed.     

溶剂梯度淋洗法表征无规共聚聚丙烯管材专用树脂

采用溶剂梯度淋洗法(SGEF)对无规共聚聚丙烯管材专用树脂(PPR)进行了结构分级,用凝胶渗透色谱仪及核磁共振波谱仪分析了级分试样的相对分子质量及乙烯含量,并对级分加和后的相对分子质量分布与未分级的原样进行了对比,探讨了SGEF方法的可行性。得到的数据在一定程度上可以定量地给出PPR中乙烯的分布情况。