人造氦分子能谱的近似计算

给出了均匀磁场中相距为d的两个双电子园盘量子点构成的人造氦分子的能级结构,讨论了能级随d,ω0(谐振圆频率)及B(外磁场强度)变化的情况.     

MoⅩⅣ-RuⅩⅥ离子的3d104s-3d9 4s4p跃迁谱线波长和振子强度的计算

在对GeⅣ一RuⅩⅥ离子3d94s4p组态能级结构的组态相互作用理论分析计算的基础上,进一步分析了关联效应,量子电动力学(QED)效应及其他效应对等电子序列离子能级结构的影响,找出了沿等电子序列离子能级变化的规律性.在前人研究工作的基础上,预测计算了MoⅩⅣ-RuⅩⅥ离子3d94s4p(J=1/2,3/2)组态能级,由此计算了MoⅩⅣ-RuⅩⅥ离子3d104s-3d94s4p(J=1/2,3/2)跃迁谱线波长,振子强度和跃迁概率.     

Na3GdSi2O7:Tb3+荧光粉发光特性及Gd3+→Tb3+之间的能量传递

采用高温固相法合成了Na3Gd1-xTbxSi2O7(x=0.01,0.02,0.04,0.06,0.08,0.1)系列荧光粉。研究了荧光粉的真空紫外-可见发光光谱和荧光寿命,讨论了Tb3+在扭曲八面体结构(标示为Gd(1)3+)和正三棱柱构型(标示为Gd(2)3+)两种格位中的最低5d轨道能级。同时研究了Gd3+→Tb3+之间无辐射能量传递速率K和无辐射能量传递效率η。研究结果表明:Tb3+在Gd(1)3+格位中的最低允许跃迁和禁戒跃迁的5d轨道能级分别位于235 nm和280 nm,在Gd(2)3+格位中的最低允许跃迁和禁戒跃迁的5d轨道能级分别位于224nm和256 nm。随着Tb3+浓度的增加,能量传递效率及速率显著增大,说明在Na3Gd1-xTbxSi2O7中存在有效的Gd3+-Tb3+能量传递。     

温度对于掺杂在SrAl12O19中Pr3+4f5d发射的影响

测量了在真空紫外光激发下,SrAl12O19∶Pr3 在不同温度(308~483 K)时的发射光谱,同时观测到了电偶极禁戒的4f2→4f2和电偶极允许的4f5d→4f2跃迁。随温度升高,4f5d→4f2与1S0发射的相对强度逐渐增强。运用Pr3 4f2组态最高的能级—1S0能级和4f5d组态最低能级间的热平衡模型成功解释了SrAl12O19∶Pr3 发射光谱随温度变化的现象。     

类Li钙离子精细结构能级和软X射线光谱的理论计算

用多组态HFR方法计算了类Li等电子序列钙(Ca,Z=20)离子1s~2nl(n=2～6,l=0～5)组态的所有能级和电偶极跃迁的软X射线光谱,其中4f→3d,5f→3d及5d→3p、4d→3p由于其下能级跃迁速率较大,容易形成粒子数反转因而可作为激光跃迁,5f→3d、6f→3d跃迁已处于“水窗”波段,而4f→3d的激光跃迁(5.77nm)已为我们最近的实验所证实.并将我们的计算结果与其它理论计算和实验数据进行了比较.     

CO分子的A^1Π（v=1）对d^3△（v=5）态的微扰研究

CO谱带的微扰给谱线的标识和分析带来挑战.这里针对CO A1Ⅱ(v=1)对d3△(v=5)态的徵扰,首先采用有效哈密顿矩阵的方法重新分析了d3△-a3Ⅱ(5,0)带高精度的涉及d3△2和d3△3的振转光谱数据,发现A1Ⅱ的微扰可忽略不计.进一步理论计算了由A1Ⅱ的微扰产生的d3△的△1,△2和△3的转动能级移动扣d3△-a3Ⅱ(5,0)光谱强度的变化.发现△1的能级移动最大,最大可达4 cm-1,这个能级移动随J值的增大而减小;对△2和△3的影响在J小时可忽略不计.光谱强度的改变有类似的变化趋势,涉及到△1的d3△1-a3Ⅱ光谱强度减小量最大可达20%,随J的增大,此减小量变小;对涉及△2和△3的光谱强度此微扰可忽略不计,从而给出了上面实验数据分析中不考虑微扰的原因.     

第一性原理研究Mn和Cu掺杂六钛酸钾(K_2Ti_6O_(13))的电子结构和光学性质

六钛酸钾(K_2Ti_6O_(13))是宽带隙半导体光催化材料,只能响应波长较短的紫外光.为了使K_2Ti_6O_(13)对可见光响应,本文采用第一性原理方法,研究过渡金属Mn和Cu掺杂改性后K_2Ti_6O_(13)的电子结构和光学性质.计算结果表明:Mn,Cu掺杂后K_2Ti_6O_(13)禁带中出现了杂质能级,这些杂质能级由O 2p和Ti 3d与Mn 3d或Cu 3d态杂化而成.对于Mn掺杂的K_2Ti_6O_(13),其带隙值变小,位于能带中间的杂质能级可作为电子跃迁的桥梁,从而实现了对可见光的吸收.对于Cu掺杂的K_2Ti_6O_(13),其带隙值虽略有增大,但是若考虑将与价带相连的杂质能级,带隙值将大大减小,且此杂质能级可抑制光生载流子的复合,使得掺杂后K_2Ti_6O_(13)吸收带边红移至可见光区并在可见光范围内吸收强度明显增强.总的而言,Mn,Cu的掺杂实现了钛酸钾对可见光的吸收,同时Cu掺杂的效果要优于Mn掺杂的效果.研究结果对K_2Ti_6O_(13)在光催化领域上的应用具有重要的意义.     

非晶Nb-Ni合金的电子结构及其磁性和超导电性

用紫外光电子能谱(UPS)研究了非晶Nb_100-xNi_x(x=65,59.8,56.4)合金的电子结构,得到Nb-Ni合金的费密能级位于态密度曲线极小附近。从电子结构说明了Nb-Ni合金中存在双居里点现象的原因。对非晶Nb-Ni合金的电子结构分析指出:能量接近的两个d带杂化结果致使在费密面附近形成新的杂化带,杂化程度与两元素的价差有关。电荷转移引起带峰移动。费密能级态密度中应包含两部分的贡献:有利于磁性的3d电子态和有利于超导的4d电子态。费密能级处这两部分的分 关键词：     

KX（X=Cl,Br,I）晶体中Eu^2＋离子的4f^65d态能级计算

按着4f~6(~7F_J)和5dΓ_1耦合模型,提出了计算KX(X=Cl,Br,I)晶体中Eu~(2+)离子4f~65d能级的方法,导出了能级的参数表达式,并进行了数值计算,计算结果和实验符合较好.     

GaAs_(1-x)P_x中3d过渡金属杂质的电子结构

本文推广了Vogl等人的理论方法,将其用于对GaAs_(1-x)P_x中3d过渡金属杂质电子结构的研究。文中就不同的合金成份x,预言了不同3d杂质的受主能级、施主能级、局域电荷和自旋密度。理论预言与实验数据符合,并且揭示了它们的主要化学趋势。文中还就与理论和实验结果变化趋势有关的物理机制进行了讨论。     

Modifying a graphene layer by a thymine or a uracil nucleobase: DFT studies

The hybridizations of a graphene layer by a thymine and a uracil nucleobase have been investigated by performing density functional theory (DFT) calculations. The isolated and hybrid structures have been firstly stabilized to reach the minimum energy and the electronic properties have been subsequently evaluated for the optimized structures. The structural and atomic scale parameters indicated that the tip of graphene is important in determining the properties of new hybrids. Moreover, different effects of thymine and uracil nucleobases have been identified in the hybrid structures. Quadrupole coupling constants have been evaluated to characterize the atomic scale properties, in which the most notable effects of hybridizations have been observed for the atoms close to the linking regions whereas negligible effects have been seen for other atoms.     

实验室黑白肖像艺术照的拍摄及制作方法的改进

本文对实验室条件下拍摄黑白艺术肖像的方法作了探讨,对放大相片的方法作了改进,给出了实验数据,并对拍摄结果作了分析和讨论。实验获得了放大尺寸的人物肖像艺术照片。     

Ab-initio Hartree-Fock self-consistent-field calculations—An indigenous development of computer programs

A set of indigenously developed computer programs for ab-initio Hartree-Fock calculations on both closed- and open-shell molecules have been described. These programs have been written for calculations using GTO basis sets. Integral formulae have been taken from Taketaet al [8]. Structures and functions of the programs have been discussed. These programs have been extensively tested. Molecular integrals over GTO basis sets have been chosen for tests and as numerical examples in this paper. Results of calculations using very accurate minimal bases have been given for methane. Time taken for these computations in a CDC Cyber 180/840 machine has been indicated. Trends in the calculations have also been illustrated by employing 4-gaussian expansions for the STO’s and by varying the basis size for LiH and BH⁺. An erratum to this article is available at .     

Identification des propriétés thermiques de composites fibres de verre/résines thermodurcissables: Application à l'optimisation des procédés de moulage

Identification of glass fiber/thermosetting resins composites thermal properties. Application to the optimization of molding processes. A procedure has been developed to optimize molding processes of thermosetting composite materials. Three stages have been distinguished. In the first one, some thermal and kinetic properties have been measured by differential scanning calorimetry. Thermal conductivities have been identified afterwards in thick instrumented pieces, placed in a thermally regulated press. High dependences of thermal conductivities on temperature and transformation degree have been shown. Secondly, coupled heat transfers have been numerically simulated and results have been satisfactorily compared with experimental thermograms. Finally, optimization technics based on effective inverse methods have been used.These points have been illustrated with two examples : glass fiber/epoxy resin and glass fiber/polyester. Sufficient mechanical characteristics of the first one, which is cured in oven, and good surface aspect of the second, that is made by injection in heated and closed molds, had to be obtained. The results let foresee real improvement of the corresponding molding processes.     

Synthesis,experimental and theoretical analysis,and antiproliferative activity of 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate

In this study 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate (MPAEMA) has been synthesized and characterized experimentally (FTIR, NMR). Theoretically, physical, electronic and vibrational properties of MPAEMA molecule have been investigated using density functional theory (DFT) calculations at B3LYP/6-311++G(d,p) basis set. Bond distance, FTIR spectrum, NMR spectra and vibrational frequencies have been carried out. The calculated FTIR and NMR spectra of the headline molecule from the DFT have been compared with the measured ones, and good results have been obtained. UV spectrum characteristics and the electronic properties, like frontier orbitals, and band gap energy of MPAEMA have also been recorded by time-dependent (TD-DFT) method based on optimized structure with different solvent. The experimental results have been compared with theoretical values. Both experimental and theoretical methods have shown that the compound has successfully been synthesized. Cytotoxicity of MPAEMA has been investigated by XTT cell proliferation assay. IC50 values of MPAEMA have been identified as 1.8 mM on HeLa cell line.     

Raman Scattering by Crystals of Rare-Earth Hexaborides with Different Isotopes of Boron

Monocrystals of lanthanum hexaboride LaB₆ containing both natural boron and its isotopes ¹⁰B and ¹¹B have been produced using the solution-melt method. Polyelement hexaboride rare-earths have been grown and the corresponding ceramics have been synthesized for the first time. All these crystals have been studied by means of various techniques, generally using Raman scattering. The Raman spectra attributed to various spectral lines corresponding to nonanalyzable representations have been obtained and interpreted. Frequencies and half-widths of spectral lines have been obtained, the removal of degeneracy and the development of respective splitting of degenerate oscillations induced by defects, mainly by boron isotope inclusions, have been identified. The influence of defects on the Raman spectra has been determined.     

Theoretical Study on the Gain and Tuning Characteristics of Miniature Optically Pumped NH3 Submillimeter Laser

The gain and the tuning characteristics of miniature optically pumped super-radiant NH₃ submillimeter-wave gas laser have been studied theoretically based on the quantum density matrix equations. The density matrix equations of three-level quantum system have been solved, and the gain and the output density versus different frequency detuning of submillimeter laser and infrared pumping laser have been calculated respectively by means of iteration method. The characteristic curves corresponding to ideal monochromatic IR pumping model and broadened IR pumping model have been obtained. Meanwhile, the tuning and the nonlinear properties of the system have been revealed.     

Cinchona alkaloid-based polymer-bound phase-transfer catalysts: Efficient enantioselective alkylation of benzophenone imine of glycine esters

Summary Cross-linked polystyrene-bound and poly(ethylene glycol)-bound phase-transfer catalysts as well as homopolymers of cinchona alkaloid derivatives have been synthesised. Both soluble and insoluble polymers have been investigated. The enantioselective alkylation of N-diphenyl methylene glycine t-butyl ester has been successfully carried out in heterogeneous and homogeneous systems. High enantioselectivities (up to 96%) have been obtained. The polymer-bound catalysts have been easily recovered and conditions for efficient recycling have been studied.     

On wave propagation in a random micropolar thermoelastic medium,second moments,and associated Green’s tensor

The couple stress theory developed by Eringen comprises granular materials as also composite fibrous materials. As such, micropolar materials present an inclusive model of composite materials. This article endeavors to study aspects of wave propagation in a random weakly thermal micropolar elastic medium. The smooth perturbation technique has been employed. The classical thermoelasticity has been used. Six different types of waves have been observed to propagate in the random interacting medium. Dispersion equations have been derived. The effects due to random variations of micropolar elastic and thermal parameters have been observed. Change of phase speed occurs on account of randomness. Attenuation coefficients for high-frequency waves have been computed. Second moment properties have been discussed with application to wave propagation in the random micropolar elastic medium. 36 + 1 components of the associated Green’s tensor have been computed. Integrals involving correlation functions have been transformed to radial forms. A special type of correlation function has been used to approximately measure effects of random variations of parameters.     

Thermoluminescence and photoluminescence studies on gamma irradiated CsI: Pb2+ crystals

Pure and Pb²⁺-doped CsI crystals have been grown by the Bridgemann technique. Optical absorption, thermoluminescence (TL) and photoluminescence (PL) measurements have been performed. In undoped and Pb²⁺-doped cesium iodide crystals, F-centers and V-centers have been produced at 770 nm and 350 nm, respectively. In Pb²⁺-doped crystals, additional centers at 373 nm, 290 nm and 258 nm bands have been produced. In undoped samples, only two glow peaks at 343 K and 373 K have been produced, and in Pb²⁺-doped samples additional glow peaks at 383 K and 423 K have been produced. For all the samples, TL emission, PL and excitation measurements have been performed.