吡咯与HX (X＝F,Cl, Br)分子间多种氢键的电子密度拓扑研究

采用密度泛函B3LYP/6-311＋＋G(d,p)方法, 对吡咯与HX (X＝F, Cl, Br)形成的经典氢键和π型氢键, 从其几何参数、电子密度的拓扑性质和电子积分等方面进行了研究. 在对π型氢键的讨论中我们将π电子与σ电子分离, 得到了π型氢键体系的π电子的密度等值线和拉普拉斯量等值线图以及各原子的π电子积分, 形象地说明了π型氢键的作用本质.     

Ground state of a superconducting π ring array under external magnetic fields

The ground state of a two-dimensional square superconducting π ring array has been investigated. The circulating currents of the π ring array will spontaneously magnetize to the `antiferromagnetic' arrangement with directions of the nearest-neighbouring currents circulating oppositely in the absence of an external magnetic field. It is found that the external magnetic field could destroy the anti-parallel configuration effectively. The external magnetic field needed to destroy the anti-parallel configuration is related to the superconducting \pi ring's inductance parameter β=2\pi L I_c/\phi₀. For a small β the anti-parallel configuration, which is the lowest-energy ground state of the system, will be fully destroyed and changed to the configuration that the circulating currents have the same direction and parallel to the external magnetic field when the magnetic flux reaches \phi₀/4 in each ring. Moreover, the magnetic field needed to destroy the anti-parallel configuration will be very small when β is large enough.     

宏观放电参数对快原子态氮(N+,Nf)的影响

采用氮直流辉光放电等离子体中快电子和重粒子(N₂⁺,N⁺,N_f)混合的蒙特卡罗方法,模拟研究了快原子态粒子(N⁺,N_f)的产生率及轰击阴极的能量分布随宏观放电参数(P,V)的变化规律.结果表明,存在一最佳放电条件,使阴极壁处粒子(N⁺,N_f)的粒子数密度大且能量高;当电压大于800V时,轰击阴极的活性粒子(N⁺,N_f),主要由N₂⁺-N₂离解过程产生,电压小于300V时,主要由e^--N₂离解过程产生,模拟结果与实验结果相符合.     

三类有向三元系之间关系的一种猜想

一个Mendelsohn (Directed, 或Hybrid)三元系 MTS$(v, \lambda)$~(DTS$(v, \lambda)$,或HTS$(v,\lambda))$, 是由$v$元集$X$ 上的一些循环（可迁，或循环和可迁）三元组(简称区组)构成的集合${\cal B}$, 使得$X$上每个由不同元素组成的有序对都恰在 ${\cal B}$的$\lambda$个区组中出现.本文主要讨论了这三类有向三元系之间的一种关联关系，给出猜想：任意MTS$(v,\lambda)$的区组关联图$G(\     

On large sets of almost Hamilton cycle decompositions

A large set of CS(v, k, λ), k‐cycle system of order v with index λ, is a partition of all k‐cycles of K_v into CS(v, k, λ)s, denoted by LCS(v, k, λ). A (v ? 1)‐cycle is called almost Hamilton. The completion of the existence spectrum for LCS(v, v ? 1, λ) only depends on one case: all v ≥ 4 for λ = 2. In this article, it is shown that there exists an LCS(v, v ? 1,2) for any v ≡ 0,1 (mod 4) except v = 5, and for v = 6,7,10,11. © 2006 Wiley Periodicals, Inc. J Combin Designs 16: 53–69, 2008     

离散几何的两个铺砌问题

利用图论和代数的方法研究离散几何中的两个铺砌问题:1)给出1×2长方形铺砌多米诺骨牌的充分必要条件;2)对高维空间盒子的情形,给出m_1×m_2×…×m_n砖能够铺砌a_1×a_2×…×a_n盒子的一些必要条件和充要条件.     

The transformation of ferrihydrite in the presence of trace Fe(II): The effect of the anionic media

The transformation from ferrihydrite to various iron oxides and iron oxyhydroxides has been given much attention not only in environmental science and geochemistry but also in biology and material science. This laboratory study attempted to investigate Fe(II)-induced transformation of ferrihydrite in sulfate-rich medium. The results indicate that the transformation in sulfate-rich medium differs from that in Cl⁻ medium in the species, the amount and the morphology of products and transformation rate. Lepidocrocite is a main ingredient in the product in Cl⁻ medium at room temperature (RT), while goethite is the only product in SO₄²⁻ medium at RT. Goethite particles obtained in Cl⁻ medium are star-like but rod-like in SO₄²⁻ medium. The transformation rate in the latter medium is obviously slower than that in the former medium. The formation of lepidocrocite depends on both the ionic strength of the system and the dissolution rate of ferrihydrite.     

Gamma 算子在 Lp (1≤p ≤∞)空间带权同时逼近的强逆不等式

该文利用修正的带权 K- 泛函K²σ f, t²)_w,p, 考虑Gamma算子在L_p~ (1≤p ≤∞)空间带权同时逼近, 给出了它的 B -型强逆不等式.     

Clifford 分析中一个带位移的非线性边值问题

■Gilbert,黄沙、李生训等人对 Clifford 分析中函数性质作了一系列研究.1987年徐振远讨论了实 Clifford 分析中一个基本的边值问题,1989年黄沙、李生训利用陆启铿关于多复变函数于典型域上的调和分析的结果,研究了复 Clifford 分析中的拟变态Dirichlet 边值问题.1990年黄沙研究实 Clifford 分析中一种边值问题.     

Large sets of Hamilton cycle and path decompositions

The existence spectrums for large sets of Hamilton cycle decompositions and Hamilton path decompositions are completed. Also, we show that the completion of large sets of directed Hamilton cycle decompositions and directed Hamilton path decompositions depends on the existence of certain special tuscan squares. Several conjectures about special tuscan squares are posed.