Direct dynamics study on mechanism and kinetics of the biradical self‐reaction of HOO

A theoretical study of the mechanism and the kinetics for the hydrogen abstraction reaction of the biradical hydroperoxy radical has been presented at the CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G(d,p) level of theory. Our theoretical calculations suppose a stepwise mechanism involving the formation of a postreactant complex in the triplet and singlet entrance channels. Four transition states of the six‐membered chain complexes (³TS1 and ¹TS1) and six‐membered ring complexes (³TS2 and ¹TS2) are located at the high dual level CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G(d,p) method. The rate constants of Path 1 ～ Path 4 at the CCSD(T)/6‐311++G(3d,2p)//CCSD/6‐31+G (d,p) level are calculated by means of the conventional transition state theory (TST) and canonical variational TST without and with small‐curvature tunneling (SCT) correction within the temperature range of 200–2,500 K. The calculated results show that the triplet channel is the dominating reaction channel and Path 2 is found to be the most favorable pathway. The rate constants of Path 2 are in good agreement with the experimental values at the experimentally measured temperatures. Moreover, the variational effect is not obvious in the low temperature range but is not neglectable in the high temperature range. The SCT plays an important role particularly in the low temperature range. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Deletion and contraction identities for the resistance values and the Kirchhoff index

We establish identities, which we call deletion and contraction identities, for the resistance values on an electrical network. As an application of these identities, we give an upper bound to the Kirchhoff index of a molecular graph. Our upper bound, expressed in terms of the set of vertices and the edge connectivity of the graph, improves previously known upper bounds. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010     

Spectrophotometric determination of the formation constants of some transition metal cations with a new synthetic Schiff base in dichloromethane and chloroform using rank annihilation factor analysis

The complex formation between a new synthesized Schiff base and the cations Ni²⁺, Co²⁺, Cu²⁺, Zn²⁺ in dichloromethane (DCM) and chloroform solutions was investigated spectrophotometrically using rank annihilation factor analysis (RAFA). The results of mole ratio plots and continuous variation data show the stoichiometry of complexation were found to be 1:1, and 2:1 metal ion to ligand. The stoichiometry was obtained as 1:1 metal ion to ligand ratio for Co²⁺, Ni²⁺ and Zn²⁺ in chloroform and 2:1 for Cu²⁺. In DCM the stoichiometry was obtained as 1:1 for Co²⁺ and 2:1 for Ni²⁺ and Zn²⁺ and a consecutive 2:1 metal ion to ligand ratio was obtained for Cu²⁺. Formation constants of these complexes were estimated by application of RAFA on spectrophotometric data. In this process the contribution of ligand was removed from the absorbance data matrix when the complex stability constant acts as an optimizing object and simply combined with the pure spectrum of the ligand, the rank of the original data matrix can be reduced by one by annihilating the information of the ligand from the original data matrix.     

Aerodynamic unstable critical wind velocity for three-dimensional open cable-membrane structures

The aerodynamic unstable critical wind velocity for three-dimensional open cable-membrane structures is investigated. The geometric nonlinearity is introduced into the dynamic equilibrium equations of structures. The disturbances on the structural surface caused by the air flow are simulated by a vortex layer with infinite thickness in the structures. The unsteady Bernoulli equation and the circulation theorem are applied in order to express the aerodynamic pressure as the function of the vortex density. The vortex density is then obtained with the vortex lattice method considering the coupling boundary condition. From the analytical expressions of the unstable critical wind velocities, numerical results and some useful conclusions are obtained. It is found that the initial curvature of open cable-membrane structures has clear influence on the critical wind velocities of the structures.     

弹性固体红外辐射特征的微观机理初探

从原子晶格模型出发, 研究了原子振动频率及辐射随原子间距的变化规律; 探讨了 固体材料弹性阶段的红外辐射特征、影响因素和所属形变范围, 并与弹性固体材料红外辐射 场进行了对比分析. 发现本文模型揭示的红外辐射升温区和降温区与实验结果较为一致, 从 而初步揭示了固体材料载荷初期红外辐射特征的微观机理.     

Strain tunability of dielectric and ferroelectric properties in epitaxial lead titanate thin films

Many distinguished properties of epitaxial ferroelectric thin films can be tunable through the misfit strain. The strain tunability of ferroelectric and dielectric properties in epitaxial lead titanate ultrathin films is numerically investigated by using a phase field model, in which the surface effect of polarization is taken into account. The response of polarization to the applied electric field in the thickness direction is examined with different misfit strains at room temperature. It is found that a compressive misfit strain increases the coercive field and the remanent polarization while a tensile misfit strain decreases both of them. The nonlinear dielectric constants of the thin films with tensile misfit strains are much larger than those of the thin films without misfit strains, which are attributed to the existence of the a/c/a/c multiple domains in the thin films under tensile misfit strains.     

分担多项式的亚纯函数的进一步结果(英文)

In this paper,we use the theory of value distribution and study the uniqueness of meromorphic functions.We will prove the following result：Let f（z）and g（z）be two transcendental meromorphic functions,p（z）a polynomial of degree k,n≥max{11,k＋1}a positive integer.If fn（z）f（z）and gn（z）g（z）share p（z）CM,then either f（z）=c1ec p（z）dz, g（z）=c2e ？c p（z）dz ,where c1,c2 and c are three constants satisfying（c1c2） n＋1 c2=-1 or f（z）≡tg（z）for a constant t such that tn＋1=1.     

复空间形式中常数量曲率的完备全实伪脐子流形

设CNnc是具有常全纯截面曲率c(≤O)的复n维的复空间形式,Mn是CNnc中常数量曲率的完备全实伪脐子流形,R,‖h‖2分别表示Mn的标准数量曲率和第二基本形式模长的平方.假设R≥c/4.利用丘成桐的广义极大值原理和自伴随算子研究了关于‖h‖2的pinching问题,得到了两个Mn成为全测地或全脐的刚性定理.