VOn±(n=0,1,2)的势能函数与光谱常数研究

用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VO^n±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:⁴Σ(VO^2-), ³Σ(VO^-), ⁴Σ(VO), ³Σ(VO⁺)和²Σ(VO²⁺). 其中VO^2-和VO²⁺的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO^2-和VO²⁺分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响. 关键词： 分子离子 密度泛函理论 势能函数 能级     

关于不含k-C-圈的n阶r-一致超图的若干结果

主要讨论了不含k-C-圈的n阶r-一致超图,对不同的k,分别得出了它的极大边数的一个下界,并且得出在有些情况下它的下界是最大的.另外,我们得到了Krn含k-C-圈的一个充分必要条件.     

DISSIPATIVE SCHEMES WITH PROPERTY OF INHERITING HOMOCLINIC ORBITS FOR 2N-DIMENSIONAL HAMILTONIAN SYSTEMS

1　ＩｎｔｒｏｄｕｃｔｉｏｎＴｈｉｓｐａｐｅｒｉｓｄｅｖｏｔｅｄｔｏｓｔｕｄｙｗｈａｔｋｉｎｄｏｆｄｉｓｃｒｅｔｅｓｃｈｅｍｅｓｏｆｔｈｅｆｏｌｌｏｗｉｎｇ 2ｎ ｄｉｍｅｎ ｓｉｏｎａｌＨａｍｉｌｔｏｎｉａｎｓｙｓｔｅｍｓｗｉｔｈｐａｒａｍｅｔｅｒｉｎｎｏｒｍａｌｆｏｒｍ ｕ=Ｊ2ｎ Ｈ ｕＴ,　　Ｈ =Ｈ(ｕ ,λ) ,(1 )ｗｈｅｒｅｕ∈Ｒ2ｎ,λ∈Ｒ ,Ｈ∈Ｃｋ+1(Ｒ2ｎ×Ｒ ,Ｒ) ,ｋ≥ 6,ａｎｄＪ2ｎ =0Ｉｎ-Ｉｎ 0 ,Ｉｎ:ｕｎｉｔｍａｔｒｉｘｏｆｏｒｄｅｒｎｈａｓｔｈｅｐｒｏｐｅｒｔｙｏｆｉｎｈｅｒｉｔｉｎｇｈｏｍ…     

ON DIRECT METHOD OF SOLUTION FOR A CLASS OF SINGULAR INTEGRAL EQUATIONS

In this article, by introducing characteristic singular integral operator and associate singular integral equations (SIEs), the authors discuss the direct method of solution for a class of singular integral equations with certain analytic inputs. They obtain both the conditions of solvability and the solutions in closed form. It is noteworthy that the method is different from the classical one that is due to Lu.     

Operator Matrix Forms of Positive Operators

If a 3-tuple (A:H1→H1,B:H2→H1,C:H2→H2）of operators on Hibert spaces is given,we proved that the operator ～↑A:=(↑A ↓B^*↑B ↓C) on H=H1 H2 is ≥0 is and only if A≥0,R(B)∪→R（A^1/2) and C≥B^* A^ b,where A^ is the generalized inverse of A.In general,A^ is a closed operator,but since R(B)∪→R(A^1/2,B^* A^ B is bounded yet.     

Dialdehyde starch‐crosslinked chitosan films and their antimicrobial effects

For improved mechanical and water‐swelling properties of chitosan films, a series of transparent films were prepared with dialdehyde starch as a crosslinking agent. Fourier transform infrared and X‐ray analysis results demonstrated that the formation of Schiff's base disturbed the crystallization of chitosan. The mechanical properties and water‐swelling properties of the films were significantly improved. The best values of the tensile strength and breaking elongation were 113.1 MPa and 27.0%, respectively, when the dialdehyde starch content was 5%. All the crosslinked films still retained obvious antimicrobial effects toward S. aureus and E. coli, and they showed potential for biomedical applications. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 993–997, 2003     

Difference in micellar properties of sodium dodecyl sulfonate from sodium 4-decyl naphthalene sulfonate in D2O solution studied by 1H NMR relaxation and 2D NOESY

¹H chemical shift changes of sodium 4-decyl naphthalene sulfonate (SDNS) at 313 K show that its critical micellar concentration lies between 0.82 and 0.92 mmol/dm³, which is in the same range as that of the previous study at 298 K. The spin–lattice relaxation time, spin–spin relaxation time and two-dimensional nuclear Overhauser enhancement spectroscopy experiments give information about the structure of the SDNS micelle and the dynamics of the molecules in the micelle. The size of the SDNS micelle remains almost unchanged in the temperature range from 298 to 313 K as deduced by analyzing the self-diffusion coefficient. Special arrangement of the naphthyl rings of SDNS in the micelles affects the packing of these hydrophobic chains. The methylene groups of the alkyl chain nearest the naphthalene groups penetrate into the aromatic region, which results in a more tightly packed hydrophobic micellar core than that of sodium dodecyl sulfonate.     

The numerical approximation of center manifolds in Hamiltonian systems

In this paper we develop a numerical method for computing higher order local approximations of center manifolds near steady states in Hamiltonian systems. The underlying system is assumed to be large in the sense that a large sparse Jacobian at the equilibrium occurs, for which only a linear solver and a low-dimensional invariant subspace is available. Our method combines this restriction from linear algebra with the requirement that the center manifold is parametrized by a symplectic mapping and that the reduced equation preserves the Hamiltonian form. Our approach can be considered as a special adaptation of a general method from Numer. Math. 80 (1998) 1-38 to the Hamiltonian case such that approximations of the reduced Hamiltonian are obtained simultaneously. As an application we treat a finite difference system for an elliptic problem on an infinite strip.     

微观世界探索

论文系统地阐述了从原子、原子核到基本粒子内部结构研究的历史及现状，讨论了微观物理理论和实验研究的前景和展望．论文还阐述了微观物理与宏观物理(宇宙论和天体物理等)的结合与交叉，以无可争辨的实验事实阐明了微观世界和宏观世界的无限性．     

微观世界探索(续)

论文系统地阐述了从原子、原子核到基本粒子内部结构研究的历史及现状，讨论了微观物理理论和实验研究的前景和展望．论文还阐述了微观物理与宏观物理(宇宙论和天体物理等)的结合与交叉，以无可争辨的实验事实阐明了微观世界和宏观世界的无限性．