Ph3PAuX和Ph3AsAuX(X=Cl,Br)的最低三重激发态

分子水平上的激发态理论研究能够用来解释分子材料的多色发光机理. 采用单组态相互作用方法, 计算研究了四种二配位的Au(I)配合物Ph3PAuCl, Ph3PAuBr, Ph3AsAuCl和Ph3AsAuBr的分子结构限制的三重激发态(T1a)和分子结构松弛的三重激发态(T1b)的分子结构与光物理性质. 由于θ(PAuX)/θ(AsAuX)从180°扭曲到120°左右, T1b态的能量在单线态组态相互作用(CIS)水平上降低了0.805-1.124 eV, 在密度泛函理论(DFT)水平上降低了0.820-0.947 eV. 自然键轨道电荷布居数分析表明, 在T1a态中两个单电子主要分布在一个苯基上, 而在T1b态中两个单电子分布在PAuX/AsAuX 上. 因此, 在晶体中观察到的较高能磷光归属于T1a态的苯基之间的3π*→1π电子跃迁, 而较低能磷光主要起源于T1b态的Au 的3σ*→1σ电子跃迁.     

Improvement of a Fission-Like Model for Nuclear α Decay

Theα decay constant is the product of the penetrability P and assault frequency vo in the fission-like model. An effective assault frequency Pv replacing the previous assault frequency uo is introduced for improvement of a fission-like model named the generalized liquid drop model （GLDM） to describe the nuclear α decay process more accurately. Two analytical formulae are proposed for the effective assault frequency due to experimental data within the GLDM. The improved model can be used to give accurate calculations for α decay half-lives.     

Ground State Properties of Ds Isotopes Within the Relativistic Mean Field Theory

The ground state properties of Ds (Z=110) isotopes (N=151-195) are studied in the framework of the relativistic mean field (RMF) theory with the effective interaction NL-Z2.The pairing correlation is treated within the conventional BCS approximation.The calculated binding energies are consistent with the results from finite-range droplet model (FRDM) and Macroscopic-microscopic method (MMM).The quadrupole deformation,α-decay energy,α-decay half-live,charge radius,two-neutron separation energy and single-particle spectra are analyzed for Ds isotopes to find new characteristics of superheavy nuclei (SHN).Among the calculated results it is rather distinct that the isotopic shift appears evidently at neutron number N=184.     

Preparation of chitosan nanoparticles as carrier for immobilized enzyme

This work investigated the preparation of chitosan nanoparticles used as carriers for immobilized enzyme. The morphologic characterization of chitosan nanoparticles was evaluated by scanning electron microscope. The various preparation methods of chitosan nanoparticles were discussed and chosen. The effect of factors such as molecular weight of chitosan, chitosan concentration, TPP concentration, and solution pH on the size of chitosan nanoparticles was studied. Based on these results, response surface methodology was emploved. The results showed that solution pH, TPP concentration, and chitosan concentration significantly affected the size of chitosan nanoparticles. The adequacy of the predictive model equation for predicting the magnitude orders of the size of chitosan nanoparticles was verified effectively by the validation data. Immobilization conditions were investigated as well. The minimum particles size was about 42±5 nm under the optimized conditions. The optimal conditions of immobilization were as follow: one milligram of neutral proteinase was immobilized on chitosan nanoparticles for about 15 min at 40°C. Under the optimized conditions, the enzyme activity yield was 84.3%.     

The Effect of Symmetrical Energy and Shell Correction on the Cluster Formation in QMD

Based on the QMD model, in addition to the Skyrrne-type, Yukawa and Coulomb interactions,a cluster's N, Z dependent macroscopic potential, which consists of the symmetrical energy of liquid drop model and shell, pairing correction energies, has been taken into account.It improved the structure of the clusters formed in heavy ion reactions at intermediate energy.     

纤维素-[2,3-(4-取代苯基)-6-(3,5-二氯苯基)]氨基甲酸酯的合成及作为HPLC手性固定相的手性识别

合成了3种新的纤维素苯基氨基甲酸酯类衍生物:纤维素-[2,3-二苯基-6(3,5-二氯苯基)]氨基甲酸酯、纤维素-[2,3-二(4-甲基苯基)-6-(3,5-二氯苯基)]氨基甲酸酯及[2,3-二(4-氯苯基)-6-(3,5-二氯苯基)]氨基甲酸酯,并将其涂敷在氨丙基硅胶表面制备 HPLC 手性固定相.利用<'1>H N...     

近红外光驱动的纳米材料和器件的研究进展

近红外光由于具有良好的生物组织穿透性且对组织几乎无损伤等优点,在生物医学领域展现了光明的应用前景。进入生物体内的近红外光要发挥诊疗作用,其前提是需要可吸收/转换近红外光的纳米材料或器件。本文综述了近红外光驱动的纳米材料和器件的研究进展,主要包括稀土上转换发光纳米材料、980 nm激光驱动的发电机以及光热转换纳米材料,重点介绍了它们的生物应用进展;最后指出了目前存在的问题和发展方向。     

Electronic and optical properties of the zinc-blende structured LiZnN under pressure

The electronic and optical properties of the cubic zinc-blende (ZB) structured filled tetrahedral semiconductor α-LiZnN under pressure are investigated by using \textit{ab initio} plane wave pseudopotential density functional theory method within the generalized gradient approximation (GGA). The electronic band structure and the density of state under pressure are systematically described. The basic optical constants, including the reflection and absorption spectra, the energy-loss function, the complex refractive index and the dielectric function, are calculated and analysed at different external pressures. Our results suggested that the ZB α-LiZnN is transparent in the partially ultra-violet to the visible light region, and it seems that the transparency is hardly affected by the pressure.     

超重核合成时的驱动势与热熔合反应截面

在双核模型框架下,双核系统生成超重复合核的机理是由双核中的弹核的核子全部转移到靶核产生的,而核子转移是由双核系统驱动势确定的.对有的反应道,核子转移与中质比变化路径之间有比较复杂的关系.原则上动力学方程与驱动势都应该是中子和质子的二维显函数.为处理方便,采用与中质比相关的核子转移路径的选择来取驱动势,得到了接近实验值的超重核合成蒸发剩余截面. 关键词： 超重核 熔合反应 驱动势 激发函数