Theoretical Study of the Molecular Electrostatic Potential of C_(50)

1 INTRODUCTION All fullerenes made so far obey the isolated pentagon (IPR)[1], which governs the stability of fullerenes comprising hexagons and exact 12 pen- tagons. Smaller fullerenes, which violate the IPR, are predicted to have high instability and especially difficult isolation due to their condensed pentagons and increased strain. The production of smaller fullerene C36 has been reported[2]. However, the definite characterization of a C36-based solid is in doubt. Moreover, variou…     

Sulfur adsorption on Fe(1 1 0): a DFT study

The adsorption of atomic S on the Fe(1 1 0) surface is examined using density functional theory (DFT). Three different adsorption sites are considered, including the atop, hollow and bridge sites and the S is adsorbed at a quarter monolayer coverage in a p(2 × 2) arrangement. The hollow site is found to be the most stable, followed by the bridge and atop sites. At all three sites, S adsorption results in relatively minor surface reconstruction, with the most significant being that for the hollow site, with lateral displacements of 0.09 Å. Comparisons between S-adsorbed and pure Fe surfaces revealed reductions in the magnetic moments of surface-layer Fe atoms in the vicinity of the S. At the hollow site, the presence of S causes an increase in the surface Fe d-orbital density of states between 4 and 5 eV. However, S adsorption has no significant effect on the structure and magnetic properties of the lower substrate layers.     

The supersymmetric WKB approximation of ring-shaped oscillator potential in r and θ dimensions with spherical polar coordinates

According to calculation of the energy spectrum of ring-shape oscillator potential by using the supersymmetric WKB approximation, it is shown that the energy spectrum of some noncentral separable potentials can be exactly obtained in r and θ dimensions by above method.     

校准电表的一种方法

利用电位差计的高精度，设计出合理的实验电路对C31型电表进行校准，使得电表的准确度等级得以提高。     

Relationship between the 2-body Parameters of the Biswas-Hamann and the Bauer-Maysenholder-Seeger Potential Functions

A theoretical relation between the Bauer-Maysenholder-Seeger (BMS) and the Biswas-Hamann (BH) potential function has been developed herein for the case of 2-body interaction. By equating derivatives of these two potential functions for the 2-body part, a loose form of BMS is expressed in terms of BH parameters with a scaling factor. The validity of the developed parametric relationships has been graphically demonstrated, and the suitability discussed with reference to the extent and direction of bond distortion.     

超短强激光脉冲在等离子体隧道中传输的理论与数值模拟研究

研究了超短强激光脉冲在非扰动抛物型部分电离的预等离子体隧道中的传输特性.从Maxwell方程出发得到了两个包含衍射、三阶强度非线性、等离子体散焦、等离子体隧道聚焦以及相对论自聚焦等效应在内的激光场演化方程，即折射率方程和哈密顿-雅可比方程.在此基础 上得到了激光在等离子体隧道中传输的包络方程以及光斑半径与传输距离、隧道宽度等初始 参量的关系. 关键词： 等离子体隧道聚焦 相对论自聚焦 势阱     

用点正则变换方法求解双原子分子的双曲型Poschl-Teller势的束缚态

采用在点正则变换下形状不变势的映射方法,给出了将Poschl-Teller Ⅰ势映射至Poschl-Teller Ⅱ势的点正则变换,并从Poschl-TellerI势的束缚态能级和波函数求得了Poschl-Teller Ⅱ势的束缚态能级和波函数.     

Sn/Ge(1 1 1) α-phase: characterization of image resonances by specular electron reflection and selective electron scattering

Image potential resonances on the Sn/Ge(1 1 1) α-phase are investigated by two closely related methods: specular electron reflection and so-called selective electron scattering. Electrons from image resonances are detected on this surface at 120 and 300 K, i.e. below and above the phase transition at about 200 K. The dispersion of the image resonances reveals at these two temperatures equivalent effective electron masses, which are characteristic for this type of electronic surface states. The results of the two methods are consistent according to the similarity of the scattering processes. Changes in the loss peak intensity with the annealing temperature are assigned to the surface quality and are reflected by characteristic photoemission intensities.     

Determination of Hydrogen Single Ion Activity Coefficients in Aqueous HCl Solutions at 25°C

The single ion activity coefficients of hydrogen and chloride ions in aqueous HCl solutions have been estimated at 25°C at concentrations up to 1 mol-kg^–1, using potentiometric measurements with ion-selective electrodes and appropriate calibration procedures. Two methods are described for an internal calibration of the electrodes in the extended Debye–Hückel concentration range. The results are compared to the conventional pH calibration with external buffer solutions. Since the latter calibration method does not account for the liquid junction potential E _J which arises at the reference electrode, the resulting activity coefficients are quite different in HCl solutions of higher concentration. These differences between internal and external calibration decrease significantly, when a correction for E _J is introduced into the conventional pH calibration. Hence, in solutions of higher ionic strength the accuracy of the conventional pH electrode calibration using buffer solutions is very limited, when exact H⁺ activities are required. The consistency of the results indicates that the liquid junction potentials in the examined systems calculated by the Henderson/Bates approximation are of reasonable precision.