Systematics of f-element crystal-field interaction

Systematic behaviors of free-ion and crystal-field interactions are elucidated as a function of N, the number of f electrons in a lanthanide or actinide ion. Experimentally determined values of the free-ion interaction parameters are compared with those calculated based on Hartree-Fock theory. Comparison is also made between the lanthanide series in 4f^N configurations and the actinide series in 5f^N configurations. Variation in intra-ionic electrostatic interaction, spin-orbit coupling, and ion-ligand interaction is analyzed in comparison between the iso-f-electron lanthanide and actinide ions. Based on an exchange-charge model of crystal-field theory, crystal-field parameters of the f-element ions in various crystals are summarized in terms of point charge contribution and covalence effect. A systematic correlation is found between the free-ion parameters and the crystal-field strength. Increase of the crystal-field interaction results in a reduction in the free-ion parameters.     

The relaxation field for the general case of electrolyte mixtures

The relaxation field for solutions of mixed electrolytes of any type is calculated. the calculation is based on the well-known treatment due to Fuoss-Onsager with the same distance parameter for all the ions in solution. A general conductance-continuity equation has been established and an improved iterative method of calculation, using Laplace transforms, is proposed. The relaxation-field results are derived to the second iteration in the perturbation method of integration.     

Studies on the properties of ionic liquid EMIInCl4

This paper reports that an ionic liquid (IL) has been prepared by directly mixing InCl₃ and 1-methyl-3-ethylimidazolium chloride (EMIC) with molar ratio 1/1 under dry argon atmosphere. The densities, and surface tension of the pure IL were determined at temperature range of 293.15 to 343.15 ± 0.1 K. The volumetric properties and the properties of surface for ionic liquid based on group III were discussed by Glasser's theory and Yang's interstice model.     

The electronic spectrum of VCr

The electronic spectrum of VCr has been studied using the complete-active-space self-consistent field complete-active-space second-order perturbation theory approach. Potential-energy curves for 12 electronic states have been computed. Transition energies, with respect to the X² ground state, for some of the calculated electronic states are (with possible experimental values within parentheses) 0.53 eV (0.56) for A²⁺, 1.03 eV (1.14) for A⁴, 1.20 eV (1.14) for B², 1.45 eV (1.51) for B⁴, 1.60 eV (1.51, 1.78) for C², and 1.61 eV (1.63) for A^4–. AcknowledgementsThe research reported in this communication was supported by a grant from the Swedish Natural Science Research Council (NFR). S. Alex and D.G. Leopold are acknowledged for providing results from their negative ion photoelectron spectroscopy on VCr.Contribution to Björn Roos Honorary Issue     

A variational coupled cluster theory for closed shells using a propagator modification procedure

A general partial summation method for including arbitrary classes of diagrams to all orders in the coupled cluster based size consistent energy functional for closed shell states is developed. Since the various reduced density matrices which appear in the energy functional are essentially the time-independent analogues of the corresponding many body Green functions, it is possible to derive Dyson-like equations for these quantities. By expanding the associated proper self energy parts in terms of the T-amplitudes, one can carry out partial summations in the reduced density matrices and thus in energy. At a higher level, higher order terms in a proper self energy can also be generated by renormalizing the internal propagators in it, and considering only the irreducible self-energy terms.     

Enhancement of the solubilities of polycyclic aromatic hydrocarbons by weak hydrogen bonds with water

Summary The thermodynamics of mobile order is applied to predict the aqueous solubility of liquid and solid aliphatic and polycyclic aromatic hydrocarbons. The solubility values are mainly determined by the magnitude of the hydrophobic effect. However, contrary to the solubilities of the alkanes, the solubilities of polycyclic aromatic hydrocarbons in water predicted in absence of solute-solvent hydrogen (H) bonds are systematically too low. This shows the contribution of weak specific interactions between the OH groups and the electrons of the aromatic substances. According to the theory, these interactions are characterized by a stability bility constant K_o which can be derived from solubility data. At 25°C, this constant amounts to 80 cm³/mol, the order of magnitude of which can be explained by the competition of these intermolecular bonds with the rather weak self-association bonds in the secondary chains of water.     

Mg-Cu-La三元非晶合金形成范围的热力学预测

基于分析有利于合金非晶化的热力学因素，从非晶形成的热力学观点出发，综合应用Miedema理论和Toop模型，并考虑纯金属在不同温度下的自由能，在此基础上提出了一种定量预测三元非晶合金形成范围的方法：通过比较晶态的自由能和相应非晶态的自由能来确定成分范围．用该方法计算Mg—Cu—La三元合金系的非晶形成范围，并与已有的实验数据进行比较，发现二者符合得较好．该方法对于定量预测二元及三元甚至是多元合金系非晶形成范围将有一定的指导意义．     

脑信息特征的评价分类方法

对脑信息处理的能力特征量和总体偏离度特征量进行了确定性评价分类.在分类数上,提出了common分类法,以一般人的特征作为分类基准,在common两边展开,以确定分类数.在分类边界上,提出了根据特征量的正态分布确定分类边界的方法.若特征量分布不是正态分布,则采用了博克斯和考克斯变换将其变为正态分布,最终得到能力特征量和总体偏离度特征量的分类规则.由于人的行为是脑信息处理在宏观上的表现,所以其研究成果可直接用来评价人的能力和行为特征.     

一类非线性方程的迭代解及应用

利用锥理论和单调迭代方法研究了一类非线性方程解的存在唯一性及其迭代过程，对所述的映射没有作连续性、紧性或具有上、下解的假定．作为应用，把所获得的结果用到Banach空间一阶微分方程．     

论高校数字图书馆信息资源特点及建设

从理论上提出数字图书馆是21世纪高校图书馆的主要发展方向，高校图书馆必须对馆藏信息资源进行数字化转换，同时点明了图书馆数字信息资源的特点。给出了数字化建设的方式和数字化过程中应注意的问题。