电负性及其在无机化学上的应用

从用电负性来衡量元素在化合物分子中吸引电子的能力的必要性出发，阐述电负性的概念以及阿莱－罗周（Ａｌｌｒｅｄ－Ｒｏｃｈｏｗ）计算电负性标的方法，重点论述了电负性在无机化学上的某些应用．     

B_2分子X~3Σ_g~-和A~3Σ_u~-态的势能函数

使用SAC/SAC-CI方法,利用D95(d),6-311g**以及cc-PVTZ等基组,对B2分子的基态(X3Σg-)和第一激发态(A3Σu-)的平衡结构和谐振频率进行了优化计算.通过对3个基组的计算结果的比较,得出了D95(d)基组为3个基组中的最优基组的结论;使用D95(d)基组,利用SAC的GSUM(Group Sum of Operators)方法对基态(X3Σg-),SAC-CI的GSUM方法对激发态(A3Σu-)进行单点能扫描计算,用正规方程组拟合Murrell-Sorbie函数,得到了相应电子态的完整势能函数;从得到的势能函数计算了与基态(X3Σg-)和第一激发态(A3Σu-)相对应的光谱常数(Be,αe,ωe和ωeχe),结果与实验数据吻合.     

相对论性无自旋粒子在Hartmann势场中运动的精确解

在标量势等于矢量势的条件下,本文获得了具有Hartmann型势的Klein-Gordon方程的精确解.给出了束缚态的精确的能谱方程和归一化的径向波函数,对于散射态,获得了按“k/2π标度”归一化的径向波函数和相移的解析计算公式.讨论了散射振幅的解析性质和波函数、能谱方程以及相移的非相对论近似.     

瓣形均匀带电面在其直径处的电势分布

从点电荷的电势计算公式出发推导出了瓣形均匀带电面在其直径处的电势分布.进一步讨论了均匀带电半球面在其底面以及均匀带电球面内部和外部的电势分布.     

V20+离子1s23d-1s2nf的跃迁能和振子强

用全实加关联方法计算了类锂V20+离子1s23d-1s2nf的跃迁能和偶极振子强度.依据量子亏损理论, 确定了1s2nf系列的量子数亏损,用这些作为能量的缓变函数的量子亏损,实现对该Rydberg系列任意高激发态(n≥10)的能量的可靠预言.将这些分立态振子强度与量子亏损理论相结合,得到在电离域附近束缚态间的偶极跃迁振子强度以及束缚态-连续态跃迁的振子强度密度,从而将V20+离子的这一重要光谱特性的理论预言外推到整个能域.     

Ultraslow phonon-assisted collapse of tubular image states

We predict ultraslow collapse of “tubular image states” (TIS) on material surfaces. TIS are bound Rydberg-like electronic states formed at large distances (∼30 nm) from the surfaces of suspended circularly-symmetric nanowires, such as metallic C nanotubes. The states are formed in potential wells, resulting from a combination of the TIS-electron attraction to image charges in the nanotube and its centrifugal repulsion, caused by spinning around the tube. We demonstrate that TIS can collapse on the tube surface by passing their angular momentum l to circularly polarized flexural phonons excited in the tube. Our analysis shows that for highly detached TIS with l ? 6 the relaxation lifetimes are of the order of 10 ns-1 μs, while for l < 6 these lifetimes are reduced by several orders of magnitude.     

Highlights and Prospects of Hyperspherical Approach in Few-Body Quantum-Mechanical Systems

The binding energy of excitonium negative ion for ground ¹S-state in bulk conductors: Ge, Si, CdSe and for green and yellow lines of Cu₂O in hyperspherical coordinate method are found. Angular and radial correlations between electrons are taken into account by the channel functions, which are the eigen-functions of operator on the surface of sphere in six-dimensional sphere. The calculation of energies have been done using the adiabatic and Born-Oppenheimer approximations. In Born-Oppenheimer approximation is enough to give a binding energy with only 1.2% error, in adiabatic approximation this error drops to 0.7 %.     

Comparison of Thermodynamic Characteristics of a Potential Well under Quantum and Classical Approaches

The conjecture according to which the mean energy of an equilibrium system in quantum theory exceeds the mean energy of the corresponding classical system is considered. It is rigorously proved that the conjecture holds for the potential well. The estimates for the mean energy of the potential well at high and low temperatures are of special interest.     

A virtual instrumentation based protocol for the automated implementation of the inner field compensation method

One influential parameter which mediates interactions between many types of molecules and biological membranes stems from the lumped contributions of the transmembrane potential, dipole potential and the difference in the surface potentials on both sides of a membrane. With relevance to cell physiology, such electrical features of a biomembrane are prone to undergoing changes as a result of interactions with the aqueous surrounding. Among the most useful tools devoted to exploring changes of electrical parameters of a lipid membrane induced by certain extracellular ions, lipid composition, and embedded membrane peptides and proteins, are spectroscopic imaging and the inner field compensation (IFC) method. In this work we layout the principles of a fully computerized version of the IFC method, which makes it more readily available to users. As a direct application, we deployed this improved version of the IFC method to time-resolve changes induced by alamethicin monomers upon membrane dipole potential, following their aggregation within an artificial lipid membrane. Intriguingly, even prior crossing the membrane core, the membrane-bound alamethicin monomers are shown to significantly increase the dipole potential of the monolayer they reside in. Such data further emphasize the yet less-explored interplay between membrane-based protein and peptides, and the membrane dipole potential.     

Classical, phenomenological analysis of the kinetics of reactions at the gas-exposed surface of mixed ionic electronic conductors

The kinetics of reactions occurring at the gas-exposed surfaces of charged mixed ionic electronic conductors (MIECs) are examined from theoretical first principles. Analysis based on the classical electrochemical potential-transition state theory model reveals that the nature of the reactions is electrochemical in general. However, the influence of the surface potential on the reaction rate is opposite for adsorption and incorporation reactions. Two-dimensional finite volume models of an MIEC as working electrode in a half-cell configuration are presented. The results for a simple, two-step reduction process show that the effect of the surface potential on the rate of reactions is minimal for incorporation-limited reactions but more influential for adsorption-limited reactions. An erratum to this article is available at .