CuX(X=Al, Ga, In)分子的势能函数与稳定性的密度泛函研究

根据原子分子反应静力学原理导出了CuX(X=Al,Ga,In) 分子基态电子状态及其离解极限,并在B3LYP/LANL2DZ水平上计算了平衡几何、振动频率和解离能.利用Murrell-Sorbie 函数拟合出了解析势能函数,并计算出光谱参数和力常数.计算结果表明该分子体系是稳定存在的,其稳定性排序为 CuAl＞CuGa＞CuIn.     

Upconversion luminescence of Tm^3＋/Yb^3＋ codoped oxyfluoride glasses

Novel oxyfluoride glasses are developed with the composition of 30SiO2-15Al2O3-28PbF2-22CdF2-0.1TmF3 - xYbF3 - （4.9 - x） AlF3（x=0, 0.5, 1.0, 1.5, 2.0） in tool fraction, Furthermore, the upconversion luminescence characteristics under a 970nm excitation are investigated. Intense blue, red and near infrared luminescences peaked at 453nm, 476nm, 647nm and 789nm, which correspond to the transitions of Tm^3＋： ^1D2 →^3F4, ^1G4 →^3H6, ^1G4 →^3F4, and ^3H4 →^3H6, respectively, are observed. Due to the sensitization of Yb^3＋ ions, all the upconversion luminescence intensities are enhanced considerably with Yb^3＋ concentration increasing. The upconversion mechanisms are discussed based on the energy matching rule and quadratic dependence on excitation power. The results indicate that the dominant mechanism is the excited state absorption for those upconversion emissions.     

掺杂Er^3＋的TiO2的发射光谱研究

用无水乙醇、冰醋酸、钛酸丁酯凝胶法制备了掺杂Er^3＋的TiO2粉末，测量了其在488m激发下的Stokes发射光谱和980nm激发下的上转换发光光谱。在可见光范围内，观察到了绿光和红光，绿光从500-570nm，对应Er^3＋的^2H11/2,^4S3／2→^4I15/2，红光从650～690m，对应Er^3＋的^4F9／2→^4I15／2的跃迁。由ln Ivis-In Iin曲线可知，绿光和红光均为双光子过程，光强正比于泵浦功率的二次方，即Iout ∝Iin。初步研究了此材料的上转换过程。     

Enhanced Raman Scattering by Quasi-phase-matched Processes in ax^（2） Photonic Crystal

An intense comb-shaped Raman spectra were obtained from a two-dimensional nonlinear x（2） photonic crystal - a hexagonally poled LiTaO3 crystal with lattice parameter 9 micros. The lowest Raman shift was down to 2 cm^-1 and the order of anti-stokes and stokes signals both achieved 11. The novel Raman spectra were mediated first by intense phonon-polariton fields, which were driven through the quasi-phase-matched coupling between the incident dual-beam both from an optical parametric oscillation laser, and further amplified greatly also by such quasi-phasematched nonlinear optical process. The dependence of the Raman spectra character on the wavelength and intensity of incident beams were studied in detail, which accordingly revealed information of the inelastic scattering and the elementary excitation in the nonlinear medium. These results on the other hand suggest technological importance for developing a novel Raman laser with the multi-wavelength output and a tunable frequency interval and for possible applications in quantum optics.     

2,3-二羟基萘钼多酸有机衍生物的合成及1H NMR和IR谱学研究

本文对二种新合成的2，3－二羟基萘二钼和四钼多酸有机衍生物[n-Bu)4N]2[Mo2O5(OC10H6O)2](Ⅰ）和[n-Bu)4N]2[Mo4O10(OC10H6O)2(OCH3)2](Ⅱ)进行了红外光谱与核磁共振波谱研究，发现[Mo2O5]^2 中钼氧多桥键的红外振动频率较[Mo4O10(OCH3)2]^2 中钼氧多桥键的红外振动频率红移，而在配合物Ⅱ中2，3－二羟基中芳环的^1H化学位移较配合物Ⅰ中向低场移动。同时还发现含二钼配位中心[Mo2O5]^2 的[Mo2O5(OC10H6O)2]^2-与含四钼配位中心[Mo4O10(OCH3)2]^2 的[Mo4O10(OC10H6O)2(OCH3)2]^2-生成条件的差异仅仅只在反应体系的pH值的微小变化，说明钼多酸有机衍生物阴离子是对体系酸碱度极为敏感的物质。     

具有某类双曲线解的系统E23

讨论当系统E3^2具有某类双曲线解时，E3^2不存在双曲线分界线环；但存在双曲分界，并找出E3^2存在双曲分界的充要条件。     

Co2+离子在CsMgCl3晶体中的g因子和超精细结构常数研究

用基团模型的3d^7离子在三角对称下的高阶微扰公式计算了CsMgCl3晶体中Co^2＋杂质中心的g因子g∥,g⊥和超精细结构常数A∥和A⊥。计算中，不仅考虑了基态和激发态间的组态相互作用效应，而且考虑了3d^7离子d轨道与配体p轨道之间的共价效应，与这两种效应相关的参数可由所研究晶体的光谱和结构数据得到。在考虑了键长与键角的微弱畸变后，理论计算值与实验观测值符合较好。     

溶胶凝胶法制备三维规则排列大孔TiO2材料

以聚苯乙烯微球 (LatexSphere)离心后形成的三维规则排列的胶晶 (colloidcrystal)作模板 ,用钛酸丁酯、水、乙醇等配制的溶胶填充微球之间的间隙 ,然后原位形成凝胶 ,最后通过焙烧除去微球得到三维规则排列大孔TiO2 材料 (3DOM)。溶胶的浓度一般控制在 0 5～ 1 0md/L之间。焙烧过程的升温速度应控制在 5℃ /min以下。得到的样品表面可观察到五颜六色的彩光。从SEM照片可观察到 ,球形孔大小均匀 ,排列整齐 ,孔壁填充完全。孔径在 5 30nm左右 ,孔的排列呈面心立方结构 ,孔与孔之间由小孔窗相互交连。XRD表明孔壁含有锐钛矿和金红石两种晶型 ,2种晶型质量分数大约各占 5 0 %。     

新型固体酸SO_4~(2-)MoO_3-TiO_2催化合成苹果酯

自制了一种新固体酸催化剂SO2 -4MoO3 -TiO2 ,FT -IR谱图表明 ,催化剂表面具有强酸中心 ,该催化剂对苹果酯合成的活性高 ,并得到该反应的优化条件如下 :乙酰乙酸乙酯 0 .3mol,乙二醇 0 .6mol,环己烷 30ml,催化剂 3g ,反应温度 110℃ ,反应时间 1.5h ,在此条件下 ,苹果酯产率达 90 % ,且催化剂易回收 ,具有较好的重复使用性能