Collisional quantum interference on rotational energy transfer： physical interpretation of the differential interference angle

Collisional quantum interference （CQI） on the intramolecular rotational energy transfer is observed in an experiment with a static cell, and the integral interference angles are measured. To obtain more accurate information, an experiment with a molecular beam is carried out, and thereby the relationship between the differential interference angle and the scattering angle is obtained. Based on the first-Born approximation of time-dependent perturbation theory, the theoretical model of CQI is developed in an atom-diatom system in the condition of the molecular beam, with the long-range interaction potential taken into account. The method of measuring correctly the differential interference angle is presented. The tendencies of the differential interference angle changing with the impact parameter and rel- ative velocity are discussed. The theoretical model presented here is important for understanding or performing the experiment in the molecular beam.     

One-Parameter Indecomposable Representation of SPL(2,1) Superalgebra

Using inhomogeneous boson–fermion realization one-parameter indecomposable representation of the SPL(2,1) superalgebra is studied on subspace and quotient spaces of the universal enveloping algebra of Heisenberg-Weyl superalgebra. PACS: 12.60.Jv; 03.65.FdThe author was supported financially by Shenzhen Institute of Information Technology.     

Ba1-xSrxTi1-yMyO3固溶体的湿化学法合成与介电特性

为了提高 BaTiO3的室温介电常数和减少介电损失，目前工业上在电子元器件的制造过程中，采用固相掺杂方法，于 BaTiO3粉体中掺入适量锶、锆、锡和一些稀土元素的氧化物，以改善其性能。但由于固相掺杂的不均匀性，使得元器件的各项参数改善并不理想 [1]。近几年国外虽有用 Sol Gel法对 BaTiO3进行掺杂改性的研究 [2]，但却因为原材料价格昂贵而无法在我国生产。为此，本文率先用湿化学合成方法，在 100℃以下水溶液中对 BaTiO3进行了掺杂改性，使掺杂离子均匀进入母体晶格，合成了一系列 BaTiO3基固溶体纳米粉末，并对其介电特性进…     

双噻唑苯二聚体自由基分子的极化率与二阶超极化率的理论研究

采用量子化学UMP2/6-31G(d,p)方法优化双噻唑苯二聚体自由基分子的几何结构,以0.05nm为单位步长拉长与缩短2分子片之间的距离,选取5个点,采用DFTUB3LYP/6-31G(d,p)方法,对双噻唑苯二聚体自由基分子的极化率和二阶超极化率进行理论计算.结果表明,自由基体系的单重态为相对稳定状态.在完全重叠的体系中,在单、三重态时极化率都随着2分子片间距离的增大而增加;三重态时二阶超极化率的绝对值随着2分子片间距离的增大而增大.部分重叠的体系,单重态时极化率随2分子片距离的增大而减小;三重态时,二阶超极化率的绝对值随着2分子片间距离的增大而增大.     

烯烃不对称双羟化反应中TentaGel树脂支载的可回收和重复使用的OsO_4催化剂研究

合成了在烯烃不对称双羟化反应中可回收和重复使用的TentaGel支载的OsO_4 催化剂。在DMF溶剂中，TentaGel HLBr与三乙胺反应生成季铵盐，在搅拌下后者与 K_2OsO_4饱和水溶液作用24 h，过滤，得TentaGel-OsO_4催化剂，用去离子水在索 氏提取器中连续提取24 h以除去吸附在TentaGel上未键合的K_2OsO_4。 TentaGel- OsO_4催化剂在反式-二苯乙烯的不对称双羟化反应中化学产率≥80%，立体选择性 ≥93% ee，而且连续使用五次，其催化活性不变。     

BeQ2衍生物中金属配体间相互作用对前线分子轨道和非线性光学性质影响的理论研究

采用从头算HF及密度泛函理论(DFT)B3LYP方法对8-羟基喹啉铍(BeQ2)及其取代衍生物Be(MQ)2,Be(CNQ)2的稳定结构及结合能进行计算.在此基础上,系统分析了前线分子轨道组成及体系非线性光学系数的变化.计算结果表明,金属-配体间的相互作用使非线性光学系数增大,且γ比β增大得多;CH3和CN的推拉电子取代均使结合能降低,电子离域性增强,非线性光学性质得以改善.     

TDDFT-SOS Studies on the Polarizabilities and Second-order Hyperpolarizabilities of Zn3O3 Ⅱ-Ⅵ Semiconductor Clusters

The geometrical structure of semiconductor clusters including Zn3O3 was optimized by the DFT B3LYP method. With the same basis sets, dipole moments, polarizabilities and second- order hyperpolarizabilities have been calculated and compared with the results obtained by TDDFT B3LYP method combined with sum-over-state (SOS) formula. The calculation results indicate that the dipole moments of the ground state depend on the atom radius and electronegative differences between elements and are their balance point as well. The polarizabilities of the clusters accord with the rule of the corresponding energy transformation from ground to excited state. The results predict an increase of second-order hyperpolarizabilities with increasing the distances between atoms in the clusters as well as a decrease of the polarizabilities and second-order hyperpolarizabilities in the same serial of semiconductor clusters with increasing the dipole moments of the ground states. The changes of dipole moments in ground states are inconsistent with transition moments. Spatial structure, charge transfer and other factors play an important role in composing the transition moments.     

拉曼镊子分析单个苏云金芽孢杆菌伴孢晶体蛋白

应用拉曼镊子研究了来自同一亚种的两个苏云金芽孢杆菌(Bacillus thuringiensis,Bt)菌株的单个伴孢晶体蛋白的拉曼光谱。一束30mW、785nm的近红外激光导入倒置显微镜,形成光镊,俘获水溶液中的单个伴孢晶体蛋白,同时收集被俘伴孢晶体蛋白的拉曼信号。结果表明,单个晶体的拉曼光谱反映了晶体蛋白的分子结构和蛋白组成,得到的拉曼光谱信号更清晰、更灵敏。平均光谱和主成分分析均显示,同一亚种的H7、D4菌株的晶体蛋白的拉曼光谱比较接近。但在同一菌株内有两类不同的伴孢晶体存在,得到了群体分析方法难以得到的信息。本方法不需要复杂的纯化伴孢晶体过程,直接俘获单个伴孢晶体并收集其拉曼光谱,既可以得到群体伴孢晶体的信息,更可以得到群体内每个晶体蛋白之间的信息。     

Structure modulation of metal–organic frameworks via reaction pH: Self-assembly of a new carboxylate containing ligand N-(3-carboxyphenyl)iminodiacetic acid with cadmium(II) and cobalt(II) salts

Self-assembly of a new carboxylate containing ligand, N-(3-carboxyphenyl)iminodiacetic acid (H₃L), with Cd(II) and Co(II) salts under different reaction pH results in the formation of four new coordination polymers, namely [Cd(HL)(H₂O)] (1), [Co(HL)(H₂O)] (2), [Cd(HL)(H₂O)₄] (3) and [Cd₃(L)₂(H₂O)₉] · 7H₂O (4). Single crystal X-ray diffraction analysis indicates that 1 and 2 are isomorphous and isostructural with a 2D wave-like network structure, while 3 has a 1D zigzag chain structure. The complexes 1–3 were obtained at low pH (<7) which makes the ligands only partly deprotonated. However, complex 4, obtained at pH 7 with all the carboxylate groups deprotonated, exhibits a 2D network structure. The results suggest that the reaction pH is one of the key factors in the formation of the coordination architectures. In addition, the photoluminescence properties of the free ligand (H₃L) and complexes 1, 3 and 4 were studied in the solid state at room temperature. Moreover, the magnetic property of complex 2 was investigated.