Classical versus Jennings model for the ground state of H near a metallic surface

We show that, contrary to earlier reports, application of the one-parameter variational technique to the classical (image) model for H in front of an Al surface leads to energy shifts for the ground state which are very close to those obtained numerically with a more sophisticated model of the system.     

因素空间理论与知识表示的数学框架(XⅢ)──描述架中概念的结构(2)

本文是［１，１２］的继续，研究描述架中概念的结构；本文讨论后半部分，内容涉及概念内涵与外延的转换，清晰关系的内投影与内变换，概念的结构＊以及有关问题的注记。     

火焰原子吸收光谱法测定钴-镍合金镀层中的钴和镍

利用原子吸收光谱法研究了在氨基磺酸钴-镍镀液中，赫尔槽试片上不同电流密度区合金镀层中钴、镍的含量。实验表明，该方法简便，快捷，结果准确，精密度高。相对标准偏差（RSD）为0.30%-0.62%，加标回收率为97.0%-104.0%。     

Reorientational relaxation and rotational–translational coupling in water clusters in a d.c. external electric field

Molecular dynamics simulations have been carried out for small water clusters (N=16, 32, 64) in a d.c. electric field at T=200 K. It was shown that for relatively weak fields, there was a significant decrease of reorientational and structural relaxation times for all cluster sizes examined. Regarding the molecular reorientational motions, in the strong field regime, a decoupling of tumbling and spinning librations was observed. Reorientational relaxation times of the dipole and vector joining the two hydrogen atoms were found to follow different relaxation laws, with the former decreasing and the latter increasing with electric field increase. These trends were qualitatively explained by invoking the Debye model with field-dependent friction for dipole librations and the symmetric double-well for spinning rotations on a plane perpendicular to the field axis. Finally, the interdependence of the reorientation on the translational modes of the cluster was indicated, with the translationally slow molecules being rotationally slow as well and vice versa.     

用遗传算法研究Con(n=3-60)团簇的结构特性

我们采用半经验的Gupta多体势结合遗传算法,系统地研究了Con(n=3-60)团簇的几何结构特性.我们发现在钴团簇的生长中存在一个类fcc构型与类Ih构型之间的竞争,从n=39开始,钴团簇呈现出明显的Ih生长模式.Con(n=3-60)团簇的幻数为13,19,23,38,55,结合钴团簇的平均最近邻原子间距和平均配位数,分析了钴团簇幻数序列存在的原因.我们发现团簇内部原子具有增强团簇对称性和加强团簇稳定性的显著作用.     

Au-analyte adducts resulting from single massive gold cluster impacts

Utilizing Au₄₀₀⁴⁺ primary ions produces large molecular ion yields, some in excess of unity, with minimal surface damage. A surprising observation is the occurrence of Au-analyte adducts as part of the ejecta desorbed by a single Au-cluster impact. We present data that demonstrate that Au and Au-adducts as secondary ions (e.g., AuCN⁻, AuGly⁻ and AuCsI⁻) are the result of the interaction between a single primary ion, Au₄₀₀⁴⁺ and the target atoms.     

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     

Application of Pulsed Traveling Hydrogen Arcs for Metal Oxide Reduction

A plasma reactor that has a transient traveling arc has been used to study hydrogen in relation to in-flight reduction of metal oxide particles. Experiments were done to determine the nature of the arc and its interaction with the reactor gas. The lifetime of the excited atomic hydrogen was measured and it was found to be more than 4 ms after the arc had ceased. Powders and tablets of oxides were exposed to the pulsed-arc treated hydrogen and found to react much more rapidly and intensely than when exposed to hot molecular hydrogen. The results suggest that atomic hydrogen will exist throughout the volume of such a reactor for a period that is sufficient to reduce particles of FeO, Cr₂O₃, and TiO₂.     

火焰原子吸收法测定霞石中的氧化钾和氧化钠

本方法用于测定霞石中的钾、钠，主要通过在溶样时加入氢氟酸除去二氧化硅，调整溶液中钾、钠的含量，消除互相之间的干扰，加入氯化铯消除电离因素的干扰，提高了分析结果的准确性和重现性，使测定结果更接近化学分析值。回收率为99．2％-101．6％。     

激光溅射Ni等离子体与气相CH3OH团簇的反应

用激光溅射 分子束技术研究了气相中Ni的等离子体与甲醇分子团簇的反应 .观察到Ni+ (CH3 OH) n、NiO+ (CH3 OH) n、H+ (CH3 OH) n、H3 O+ (CH3 OH) n 四个种类的团簇正离子和CH3 O-(CH3 OH) n(n≤ 2 5 )一种团簇负离子 .详细考察了激光烧蚀等离子体作用于脉冲分子束的不同位置时 ,对团簇产物种类和团簇尺寸大小的影响 .发现NiO+ (CH3 OH) n 是由Ni+ (CH3 OH) n 团簇内的脱甲烷反应生成的 ,而H+ (CH3 OH) n、H3 O+ (CH3 OH) n主要是激光等离子体中的电子与甲醇团簇碰撞电离产生的