Partial wave scattering cross sectionsfor He--HBr collision

A new anisotropic potential is fitted to {\it ab initio} data. The close-coupling approach is utilized to calculate state-to-state rotational excitation partial wave cross sections for elastic and inelastic collisions of He atom with HBr molecule based on the fitted potential. The calculation is performed separately at the incident energies: 75, 100 and 200~meV.The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with total angular quantum number $J$ is obtained.     

结构动力分析的时域配点DQ半解析法

直接从控制微分方程出发,以梁为对象提出了本计算方法。该方法在空间域采用DQ法(DiferentialQuadratureMethod),在时间域取级数,采用时域配点的方式得到求位移场全部待定参数的可解方程组,求解一次线性方程组即可求得全域的响应位移场。     

电子云伸展模型

关于络离子中的价键,本文并不着眼于金属M与配体L之间是否交换电子,而是考虑自由离子波函数进入化学环境后将如何变化。鉴于自由离子与配位场理论中所用的静电排斥参量B、C以及旋-轨偶合参数ζα的定量计算只有在球对称场中才有意义,故有必要建立球对称场的分子轨道理论。     

The crystal structure of K2[Cu3ZnF(PO4)3], a new mixed zinc copper phosphate

The title compound has been prepared by hydrothermal synthesis and its crystal structure was determined by single crystal X-ray diffraction: space group P2₁/m, a = 4.8890(2), b = 14.3857(5), c = 7.9017(3) Å, β = 90.134(4)°, wR₂ = 0.123, R = 0.045. Cu²⁺ has two different coordination polyhedra: an elongated square pyramidal [CuFO₄] and square planar [CuO₄] coordination in a 2:1 ratio. Edge-sharing double-pyramids and [CuO₄] squares form zig-zag chains interconnected by [ZnO₄] and [PO₄] tetrahedra to form an open anionic framework structure whose channels are occupied by the K⁺ ions.     

一类超椭圆曲线上的有理点

设p为素数,r≥0是整数.利用广义Fermat方程的深刻结论证明了：若3≤q<100,q≠31,则当p≥5时,超椭圆曲线y^p=x（x+q^r）上仅有平凡的有理点y=0;当q=5,11,23,29,41,47,59,83时,给出了该超椭圆曲线所有的有理点（x,y）.特别地,当q=3且r=1时,证明了超椭圆曲线y^p=x（x+3）仅在p=2时有非平凡的有理点（x,y）,并给出了此时所有的非平凡有理点.     

非定常Stokes方程的多级增强Petrov-Galerkin低阶有限元方法

本文对非定常的Stokes方程采用等阶P1/P1元逼近,增强速度有限元空间,应用Petrov-Galerkin途径,根据多级增强空间是否与时间t有关,对时间项采用向后差分,给出了两种全离散的稳定有限元格式.并且证明了这两种格式的稳定性与收敛性.     

Thermokinetic Research Method for Simple-order Reactions. Double-thermoanalytical curve method

A novel thermokinetic research method for determination of the rate constant of a reaction taking place in a batch conduction calorimeter under isothermal conditions is proposed: the double-thermoanalytical curve method. The method needs only the characteristic time parameter t _m, the peak height Δ_m at time t _m and the peak area a*_m after time t _m for two thermoanalytical curves measured with different initial concentrations of the reactants: it conveniently calculates the rate constants. The thermokinetics of four reaction systems were studied with this method, and its validity was verified by the experimental results. This revised version was published online in July 2006 with corrections to the Cover Date.     

Theoretical study of electron transfer in uranyl(VI)–uranyl(V) complexes in solution

The rates of the electron self‐exchange between uranyl(VI) and uranyl(V) complexes in solution have been investigated in detail with quantum chemical methods. The calculations have shown that the bond length of U? Oyl is elongated by 0.1 Å when the extra electron is localized on the sites. The diabatic potential surfaces are obtained. The inner reorganization energies are 212.6 and 226.8 kJ mol^?1 for hydroxide and fluoride bridge systems, respectively. The solvent reorganization energies are 28.12 and 31.60 kJ mol^?1 for hydroxide and fluoride bridge systems, respectively. The nuclear frequency factors are 3.17 × 10¹³ and 3.12 × 10¹³ s^?1 for hydroxide and fluoride bridge systems, respectively. The electronic coupling matrix elements are 1.89 and 4.06 kJ mol^?1 for hydroxide and fluoride bridge systems, respectively. The electron‐transfer rates of our calculations are 12.95 and 0.819 M^?1 s^?1 for hydroxide and fluoride bridge systems, respectively. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010