三核欠完整立方烷金属原子簇二阶非线性光学性质的理论研究

研究了具有欠完整立方烷构型的过渡金属原子簇分子的二阶非线性光学性质。利用TDDFT方法计算了选取的簇分子及相应模拟构造分子的静态和动态的一阶非线性光学超级化率(ijk);并计算了不同金属、桥原子和配体以及簇芯对该类化合物一阶超级化率的影响。选取其中的一个簇分子为基本模型,分析了该分子的电子结构和分子轨道,在微观水平上阐述了其非线性光学性质的可能起源。认为由过渡金属和硫原子组成的簇芯和与桥原子相连的配体对该类簇合物的二阶非线性光学性质的起决定性的作用。     

Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores

The ground-state dipole moments and second-order nonlinear optical （NLO） properties of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures have been investigated by using the second-order MФller-Plesset （MP2） and density functional theory （DFT） methods with the basis set of 6-31＋G（d）. According to the calculated results, the relationship between the molecular static first hyperpolarizability （βμ） and the directions of electron transition has been summarized. In terms of the sign of βμ, these 1D organic chromophores were classified into two categories： type Ⅰ with negative βμ and type Ⅱ bearing positive βμ. The analyses show that the remarkable difference of the first hyperpolarizabilities between Ⅰ and Ⅱ chromophores is associated mainly with the electrostatic interaction between terminal groups and the transport electrons in excited states. Moreover, different from the popular viewpoint, the obtained results also show that most of this series of 1D D-B-A molecules are more charge-separated in the ground states than in the excited states. As a whole, this theoretical investigation, to some extent, can be considered as a useful reference in designing the NLO chromophores with large first hyperpolarizabilities.     

Structural characteristics of different types of nanoparticles synthesised in mesomorphic metal alkanoates

The class of thermotropic ionic liquid crystals (LCs) of the metal alkanoates possesses a number of unique properties, such as intrinsic ionic conductivity, high dissolving ability and ability to form time-stable mesomorphic glasses. These ionic LCs can be used as nanoreactors for the synthesis and stabilisation of different types of nanoparticles (NPs). Thus, some semiconductors, metals and core/shell NPs were chemically synthesised in the thermotropic ionic liquid crystalline phase (smectic A) of the cadmium octanoate (CdC₈) and of the cobalt octanoate (CoC₈). By applying the scanning electron microscopy, the cadmium and cobalt octanoate composites containing CdS, Au, Ag and core/shell Au/CdS NPs have been studied. NPs’ sizes and dispersion distribution of the NPs’ size in the nanocomposites have been obtained.     

158 A Ge V p-Pb Pb-Pb碰撞中的单奇异和多奇异粒子产生

用描写相对论性核 核碰撞的LUCIAE模型及相应的MonteCarlo事例产生器分析了WA97最近发表的 1 5 8AGeVp Pb和Pb Pb碰撞中单奇异粒子 (Λ ,Λ)和多奇异粒子 (Ξ-,Ξ-,Ω-,Ω-)的多重数和横质量分布 .由于LUCIAE模型包含了弦碎裂微观过程中奇异夸克压低因子随碰撞体系的能量、中心度和质量的增大而增大 ,以及由它导致的相对论性核 核碰撞宏观过程中奇异粒子产额随上述三因素之增而增的物理机制 ;LUCIAE模型计算结果能较好描写WA97实验所揭示的相对论性核 核碰撞中奇异粒子产额随中心度之增而增和奇异粒子增强随奇异夸克数之增而增的实验事实 ,以及单奇异和多奇异粒子的横质量分布 .     

DEPENDENCE OF PHASE TRANSITION ON THE MASS NUMBER OF HOT NUCLEI

The dependence of phase transition,associated with the disassembly of hot nuclei,on the mass number of hot nuclei is investigated.By studying six hot nuclei ranging from ⁵⁶Ni* to ²³⁸U*,we find that in the curves of excitation energy of hot nuclei vs.Thermodynamic temperature T(E*) of ⁶³Cu* and heavier ones there are always two temperature plateaus,but in T(E*) of ⁵⁶Ni the first temperature plateau (at lower excitation energy) shrinks into a kink.     

ON THE BEHAVIOR OF PHASE TRANSITION SHOWN IN DISASSYMBLY PROCESSES OF VERY HOT AND DILUTE FINITE NUCLEAR SYSTEMS

The behaviors of phase transition shown in disassymbly processes of very hot and dilute finite nuclear system have been exposed by using canonical (microcanonical) ensemble Monte Carlo simulation.It is explained that they result from the competition between Coulomb interaction and the effect of finiteness.     

IMPROVEMENT OF THERMODYNAMICAL MONTE CARLO SIMULATION IN SU(2) PURE GAUGE FIELD THEORY ——AN APPROACH TO CONTINUUM PHYSICS LIMIT

The thermodynamical quantities of SU(2) pure lattice gauge field have been simulated first time on the asymmetric lattice (ξ>1).The finite size effect and continuum physics limits have also been studied.The results show that the use of asymmetric lattice is of benefit to calculate the thermodynamical quantities and study the behavior of continuum physics limits.In addition,it is explained that the efficiency of the whole Monte Carlo simulation and the calculation of heat capacity will be improved quite a lot by using bias sampling technique.     

Ω Production and Corresponding Ratio of Antiparticle to Particle in Relativistic Nucleus-Nucleus

We use the event generator LUClAE to analyze the WA85 data of ratio of Ω^- to Ω^- in reaction (200A GeV/c)S + W. The result indicates that the reproduction of WA85 data might be achieved in hadronic rescattering regime of LUCIAE and might need not to rely on the formation of QGP.     

不同生长期当归1H NMR指纹图谱的研究

利用¹H NMR法测定27个不同生长期的当归提取物,对当归的主要活性成分阿魏酸、藁本内酯、当归多糖进行了初步归属,用特征峰相对峰面积表示3种活性成分的相对含量,并对它们在生长过程中的含量变化进行分析. 数据分析显示,当归中阿魏酸、藁本内酯、当归多糖的含量在第1年变化较为平稳,第2年和第3年变化相对较为活跃,而在当归的生长周期内,当归多糖的含量变化明显大于其他两种活性成分,为参与代谢活动的主要活性成分. 结果证实,通过对照¹H NMR指纹图谱, 将相对含量法与主成分分析法相结合,能对不同生长期的当归药材中的活性成分进行宏观评价和分析,可作为植物药材代谢组学的研究方法.     

无机-有机杂化非线性光学晶体材料LAP和d-LAP晶体红外吸收边计算

根据双原子谐振子模型近似,提出了估算分子晶体材料红外吸收边的理论方法,然后利用超分子量子化学从头算,计算了L-精氨酸一水磷酸盐(LAP)晶体和氘化L-精氨酸一水磷酸盐(d-LAP)晶体单元超分子的红外振动光谱,其中LAP晶体超分子计算值与晶体红外光谱实验值吻合,表明超分子计算能有效地模拟无机-有机杂化非线性光学晶体的红外振动光谱。在归属了超分子重要基频线后,分析其红外强度,并估算了泛频频率。根据我们提出的方法,估算了这两种晶体的红外吸收边,结果与实验值较吻合。表明我们建议的理论方法是合理的。此外,通过计算表明,如果非线性光学晶体材料的红外吸收边是由与活泼H有关的伸缩振动泛频频率决定,那么活泼H的氘化是一种改善红外吸收边的有效途径。