原子的解析波函数

我们设计了一套变分波函数,用来计算了周期表中前面十个原子的能量。我们设计的单电子试探波函数具有下列形式:1s:ψ₁(r)=N₁e^-μαr[1+(μbr)²], 2s:ψ₂(r)=N₂[(μr)e^-μr-Ne^-μcr], 2p:ψ₃(r)=N₃(μdr)cosθe^-μdr, ψ₄(r)=N₄(μdr)sinθe^iφ-μdr, ψ₅(r)=N₅(μdr)sinθe^-iφ-μdr。式中的a,b,c,d及μ为五个变分参数。N₁,N₂,N₃,N₄与N₅为归一化因子;N由ψ₁与ψ₂的正交条件来决定。用这种波函数来计算原子的能量,所得的结果比莫尔斯等人(P.M.Morse,L.A.Young and E.S.Haurwitz)用他们设计的四参数波函数所算得的结果为好,更接近实验值,同时也接近于由自洽场所算出的结果。若我们的波函数中固定c等于1不变,这时就变为只有四个参数的波函数,结果仍比莫尔斯等人的好。     

Direct observation of the intramolecular triplet-triplet energy transfer in poly(aryl ether) dendrimers

A series of benzophenone (BP) and naphthalene (NA) labeled poly(aryl ether) dendrimers (BP-Gn-NA), generations 1-4, were synthesized, and their photophysical properties were examined. Flash photolysis demonstrates that the triplet energy in BP-Gn-NA can be transferred from the peripheral BP chromophores to the core NA group with the efficiencies of ca. 0.97, 0.96, 0.88, and 0.54 and with the rate constants of 1.4x10(8), 1.2x10(8), 9.5x10(7), and 1.3x10(7) s-1 at room temperature for generations 1-4, respectively. The transient absorption spectra of BP-Gn-NA show clearly the formation of the triplet NA absorption along with the decay of the triplet BP one with an isosbestic point at 475 nm, which gives direct evidence of the triplet energy transfer from the periphery BP chromphores to the core NA group. The phosphorescence of the NA group attached to the focal point was observed when the periphery BP chromophores were selectively irradiated in BP-G1-NA at 77 K. The triplet energy transfer occurs at 77 K with the efficiencies of 1.0, 0.16, 0.17, and 0.21 for generations 1-4, respectively. The intramolecular triplet energy transfer is proposed to proceed mainly via a through space mechanism.     

Relationships among quasivarieties induced by the min networks on inverse semigroups

Semigroup Forum - A congruence on an inverse semigroup S is determined uniquely by its kernel and trace. Denoting by $$\rho _k$$ and $$\rho _t$$ the least congruence on S having the same kernel and...     

并苯纳米环[6]CA及其衍生物的电子结构和光物理性质的密度泛函理论研究

采用密度泛函理论PBE0方法在6-31G(d, p) 基组水平上对比研究并六苯纳米环[6]CA及BN取代纳米环[6]CA-BN的几何结构及电子性质. 同时探讨锂离子掺杂对不同体系的芳香性、前线分子轨道、电子吸收光谱及传输性质的影响. 通过电离势、亲合势及重组能的计算, 预测纳米环体系得失电子的能力及传输性能. 结果表明:[6]CA的能隙很小, BN取代后, 能隙明显增大; 锂离子掺杂到两种纳米环中, 在不明显改变前线分子轨道分布的前提下, 几乎同步降低了最高占据轨道、 最低未占据轨道能级, 锂离子掺杂使载流子传输性能得到很大改善; 电子吸收光谱拟合发现, BN取代使吸收光谱很大程度蓝移, 吸收强度明显减小; 而锂离子掺杂对光谱的强度及吸收范围没有明显影响. 关键词： 碳纳米环 硼氮纳米环 锂离子掺杂 密度泛函理论     

微螺旋炭纤维的制备、微观结构及性能

以乙炔为碳源,镍粉为催化剂,噻吩作为助催化剂,采用化学气相沉积法制备微螺旋炭纤维.通过扫描电子显微镜、X射线衍射、激光拉曼光谱、元素分析和热失重分析等分析手段,研究了微螺旋炭纤维的制备工艺,考察了微螺旋炭纤维的形貌、微观结构和性能.结果表明:微螺旋炭纤维具有双螺旋结构,单根纤维存在左旋和右旋两种螺旋方向以及圆形和扁形两种纤维截面,同时也可以观察到一些特殊形状的微螺旋炭纤维.微螺旋炭纤维主要由C、Ni、S、H元素组成,且其纤维表面全部由碳元素组成.微观结构整体有序度较差,存在一定量的无定形碳和晶体缺陷.微螺旋炭纤维具有较高的抗氧化性.     

摩擦磨损试验机模拟活塞环-缸套摩擦行为的功能开发

参考活塞环-缸套的实际运行条件,结合SRV-4摩擦磨损试验机自身的性能特点和工作原理,通过开发设计,增加合理的硬件及软件测试条件,实现摩擦磨损试验机模拟活塞环-缸套摩擦行为的功能.系统测试结果表明：功能开发后的摩擦磨损试验机可在较短时间内获得活塞环-缸套摩擦副性能优劣的试验数据,满足快速、直观评价活塞环-缸套的摩擦磨损性能的需要,在活塞环-缸套摩擦副研究中具有重要的应用价值.     

Sprout Branching of Tumour Capillary Network Growth: Fractal Dimension and Multifractal Structure

A tumour vascular network, characterized as an irregularly stochastic growth, is different from the normal vascular network. We systematieally analyse the dependence of the branching. It is found that anastomosis of tumour on time is according to a number of tumour images, and both the fractal dimensions and multifractal spectra of the tumours are obtained. In the eases studied, the fractal dimensions of the tumour vascular network increase with time and the multifractal spectrum not only rises entirely but also shifts right. In addition, the best drug delivery stage is discussed according to the difference of the singularity exponent δα（δα = αmax - αmin）, which shows some change in the growth process of the tumour vascular network. A common underlying principle is obtained from our analysis along with previous results.     

Synthesis and crystal structure of (1R,2R)-N,N′-bis(4-toluenesulfonyl)-1, 2-di(4-methoxylphenyl)ethylenediamine

The reaction of (1R,2R)-1,2-di(4-methoxylphenyl)ethylenediamine with p-toluene sulfonyl chloride affords the title compound C₃₀H₃₂N₂O₆S₂, the structure of which is ascertained by X-ray diffraction. The title compound contains two chiral centre with each C atom in R configuration. Two adjacent molecules are linked by intermolecular hydrogen bonds through sulfonamide nitrogen and sulfonyl oxygen to form a one-dimensional chain alone a axis.     

Tetraalkylammonium amino acids as functionalized ionic liquids of low viscosity

Four of nine tetraalkylammonium-based amino-acid ionic liquids prepared in this work show lower viscosities than all amino acid-based ionic liquids found in the literature and their reversible CO(2) absorption approaches 0.5 mol per mol ionic liquid.