Barrier-free intermolecular proton transfer in the uracil-glycine complex induced by excess electron attachment

The photoelectron spectra (PES) of anions of uracil-glycine and uracil-phenylalanine complexes reveal broad features with maxima at 1.8 and 2.0 eV. The results of ab initio density functional B3LYP and second order M?ller-Plesset theory calculations indicate that the excess electron occupies a π^* orbital localized on uracil. The excess electron attachment to the complex can induce a barrier-free proton transfer (BFPT) from the carboxylic group of glycine to the O8 atom of uracil. As a result, the four most stable structures of the anion of uracil-glycine complex can be characterized as the neutral radical of hydrogenated uracil solvated by the anion of deprotonated glycine. The similarity between the PES spectra for the uracil complexes with glycine and phenylalanine suggests that the BFPT is also operative in the case of the latter anionic species. The BFPT to the O8 atom of uracil may be related to the damage of nucleic acid bases by low energy electrons because the O8 atom is involved in a hydrogen bond with adenine in the standard Watson-Crick pairing scheme. Received 6 April 2002 Published online 13 September 2002     

多小波变换及其在信号滤波中的应用

多小波拥有对称性、正交性、有限支撑等这些信号处理中十分重要的特性,从而弥补了单小波的不足,具有更为广阔的应用前景.本文从滤波的角度,重点分析并设计了多小波预滤波与多小波分解系数处理方法.仿真表明多小波分析方法的优越性.     

有界连通区域上Dirichlet空间及其算子

本文主要讨论了有界连通区域Dirichlet空间上Toeplitz算子的Fredholm性质,计算了符号在C1中的Toeplitz算子的本性谱和Fredholm指标．     

Spectrum Simulation of Li-Like Aluminium Plasma

X-ray emission spectra for L-shell of Li-like aluminium ions are simulated by using the flexible atomic code based on the collisional radiative model. Atomic processes including radiative recombination, dielectronic recombination, collisional ionization and resonance excitation from the neighbouring ion （Al^9＋ and Al^11＋ ） charge states of the target ion （Al^10＋） are considered in the model. In addition, the contributions of different atomic processes to the x-ray spectrum are analysed. The results show that dielectronic recombination, radiative recombination, collisional ionization and resonance excitation, other than direct collisional excitation, are very important processes.     

Comparison of the boundary theory with the contact rule of phase regions and Gupta’s method

The phase boundary theory and the contact rule of phase regions are compared, and some weaknesses of the latter are manifested. The comparison between the Gupta’s method and the boundary theory method for constructing multicomponent isobaric sections is also presented.     

System dependence of the correlation function of IMFs in Ar + Sn at 35 MeV/u

The inclusive reduced velocity correlation functions of the intermediate mass fragments were measured in the reactions of ³⁶Ar + ^112,124Sn at 35 MeV/u. The anti-correlation is observed to be stronger in ³⁶Ar + ¹²⁴Sn system than that in ³⁶Ar + ¹¹²Sn. The difference of the correlation functions between the two reactions is mainly contributed by the particle pairs with high momenta. A three body Coulomb repulsive trajectory model is employed to calculate the emission time scale of the IMFs for the two systems. The time scale is 150 fm/c in ³⁶Ar + ¹¹²Sn and 120 fm/c in the ³⁶Ar + ¹²⁴Sn, respectively.     

Characterization of iron surface modified by 2-mercaptobenzothiazole self-assembled monolayers

A self-assembled monolayer of 2-mercaptobenzothiazole (MBT) adsorbed on the iron surface was prepared. The films were characterized by electrochemical impedance spectroscopy (EIS), X-ray photoelectron spectroscopy (XPS), Fourier transform infrared reflection spectroscopy (FT-IR) and scanning electron microscopy (SEM). Besides, the microcalorimetry method was utilized to study the self-assembled process on iron surface and the adsorption mechanism was discussed from the power-time curve. The results indicated that MBT was able to form a film spontaneously on iron surface and the presence of it could protect iron from corrosion effectively. However, the assembling time and the concentration influence the protection efficiency. Quantum chemical calculations, according to which adsorption mechanism was discussed, could explain the experimental results to some extent.     

Ag纳米颗粒的光吸收和透射电镜研究

用硼氢化钠作还原剂,制备出两种相对稳定的含银纳米颗粒的水溶胶,用透射电镜（TEM）和光学吸收谱对这些颗粒进行了表征.当被还原的银离子较少时,所形成的银纳米颗粒较小,吸收峰呈现二极等离子体共振吸收峰.当被还原的银离子较多时,银纳米颗粒尺寸变大,并出现二极和四极共振吸收峰.在Ag纳米颗粒形成后,对其溶液稀释,发现其峰形保持不变,而峰位会出现红移,最大红移量可达到10 nm.透射电镜研究表明,低浓度溶胶中的Ag纳米颗粒尺寸较为均匀,平均直径12 nm.高浓度溶胶中的纳米颗粒尺寸呈双尺寸分布特点,少量颗粒直径小于14 nm,大部分颗粒直径大于20 nm.     

Multi-objectives fuzzy models for designing 3D trajectory in horizontal wells

In this paper, multi-objective models for designing 3D trajectory of horizontal wells are developed in a fuzzy environment. Here, the objectives of minimizing the length of the trajectory and the error of entry target point are fuzzy in nature. Some parameters, such as initial value, end value, lower bound and upper bound of the curvature radius, tool-face angle and the are length of each curve section, are also assumed to be vague and imprecise. The impreciseness in the above objectives have been expressed by fuzzy linear membership functions and that in the above parameters by triangular fuzzy numbers. Models have been solved by the fuzzy non-linear programming method based on Zimmermann [1] and Lee and Li [2]. Models are applied to practical design of the horizontal wells. Numerical results illustrate the accuracy and efficiency of the fuzzy models.     

高功率固体激光放大系统相位自校正方法研究

就光学元件间低频相位误差叠加提出用相关系数作为叠加相位结果的估计参量，并通过模拟计算和验证实验证明了相关系数能有效地对低频相位叠加结果进行比较估计，在此基础上就高功率固体激光放大系统中放大片的选取和安装提出了自校正方法并实现了自校正过程。