Calculation of Normal Vibrations of Chlorin by the Method of Density Functionals

Using the DFT/B3LYP method with a 6-31G(d) basis set, the structure, normal vibration frequencies, and the absolute band intensities in the IR spectra of the chlorin molecule and its four symmetric isotopomers have been calculated. Scaling of the force field by the Pulay method in independent and natural coordinates has been carried out. A method for obtaining effective force fields without using experimental data on the fundamental vibration frequencies is proposed. By comparing the vibration modes and constructing special matrices, complete assignment of the fundamental frequencies of porphin and chlorin has been carried out. It has been shown that the majority of porphin macroring vibrations upon pyrrolenine ring hydrogenation are frequency-characteristic and only 12 vibrations change considerably. A frequency correlation with regard for the mode transition between chlorin and all its isotopomers under consideration has been established. Comparative analysis of the force fields of porphin and chlorin in dependent natural coordinates has revealed the unique nonlocal character of the change in force constants of the macroring upon hydrogenation of one pyrrolenine ring. Modeling of the IR spectra of chlorin and its isotopomers has been performed. Assignment and interpretation of the normal vibrations of the molecules under consideration have been carried out.     

A theoretical model for mid-and low-latitude ionospheric electric fields in realistic geomagnetic fields

The geomagnetic fields, which play important roles in the ionospheric dynamo, can greatly affect the global distribution of ionospheric electric fields, currents and other ionospheric electrodynamics phenomena. In the study of ionospheric electrodynamics phenomena, such as the longitudinal variations of ionospheric electric fields, the non-dipolar component of the geomagnetic fields must be taken into account. In this paper, we deduce a theoretical electric field model for ionospheric dynamo at mid- and low-latitude which adopt a modified magnetic apex coordinates system. In the new electric field model, the geomagnetic fields can be calculated from either the IGRF model or the dipole field model, and the neutral winds and conductivities are calculated based on empirical models. Then the dynamo equation for the electric potential is finally solved in terms of the line-by-line iteration method, and the ionospheric electric fields and currents are derived from the calculated potential. Our model can reproduce the main features of the ionospheric electrodynamics processes, so it will be a useful tool for the investigation of the upper atmosphere and ionosphere.     

一种新型有机电致微腔结构的双模发射

采用结构Glass／DBR／ITO／NPB／NPB：Alq／Alq／Al制作了有机微腔电致发光器件。将空穴传输材料与发光材料以一定比例混合作为发光层，为了便于对比，在不改变有机层的膜厚的情况下同时制作了传统的异质结微腔器件，发现两种器件的发光光谱有很大不同，器件的复合效率与传统的异质结器件相比也得到了很大提高，这是因为将两种有机材料混合能消除界面势垒，提高器件的复合效率，从而提高了器件的发光性能，实现了微腔双模发射，且两个模式的半峰全宽分别为8nm和12nm。通过进一步优化器件结构可以实现微腔白光发射。     

Three-pencil lattices on triangulations

In this paper, three-pencil lattices on triangulations are studied. The explicit representation of a lattice, based upon barycentric coordinates, enables us to construct lattice points in a simple and numerically stable way. Further, this representation carries over to triangulations in a natural way. The construction is based upon group action of S ₃ on triangle vertices, and it is shown that the number of degrees of freedom is equal to the number of vertices of the triangulation.      

Chromium and yttrium-doped magnesium aluminum oxides prepared from layered double hydroxides

Layered double hydroxides with the hydrotalcite-like structures, containing Mg²⁺ and Al³⁺, doped with Cr³⁺ and Y³⁺, have been prepared by precipitation at constant pH. The weight percentages of Cr³⁺ and Y³⁺ were 1, 2, or 3%, and 0.5 or 1%, respectively. Single phases were obtained in all cases, whose crystallinity decreased as the content in Cr and Y was increased. The solids have been characterised by element chemical analysis, powder X-ray diffraction, thermal analyses (differential, thermogravimetric and programmed reduction), FT-IR and UV–vis spectroscopies; the specific surface areas have been determined from nitrogen adsorption isotherms at −196 °C. Upon calcination at 1200 °C for 5 h in air all solids display a mixed structure (spinel and rock salt for MgO); these solids have also been characterised by these techniques and their chromatic coordinates (CIE – L^*a^*b^*) have been determined. Their pink colour makes these solids suitable for being used as ceramic pigments.     

超球坐标下原子、分子体系的变分计算：—氦原子和氢负离子基态

应用超球会标表示氦原子和氢负离子的薛定谔方程，将二电子原子在三维空间中的运动转化为单电子原子在六维空间中受广义库仑力作用的运动，我们给出了六维空间广义角动量算符的本征值与本征函数，并以此本征函数微基构造超球波函数，得到超球径微分方程，以广义Laguerre 多项式表示超球径波函数，运用密度矩阵和线性变分法得到非正交基下超球径波函数满足的久期方程，最后求得能量和波函数，计算结果与精确的计算符合良好。     

Computation of cross sections for the F+H2(v=0,j=0) → FH(v′j)+H reaction by the hyperspherical method

Summary A quantum mechanical calculation of cross sections for the reaction F+H₂(v=0,j=0) FH(vj)+H has been performed on the T5A semiempirical potential surface using hyperspherical coordinates. State-to-state integral and differential cross sections converge rapidly with the number of components of the total angular momentum projection onto the axis of least inertia. Thev=3 differential cross section has a forward peak whose magnitude increases with energy whereas thev=2 differential cross section has a backward maximum, in qualitative agreement with cross-beam experiments. Thev=2 andv=3 rotational distributions are in rather good agreement with experiment, but not the vibrational branching ratios.     

关于人造天体运动轨迹确定的一种方法

作者在该文中,从万有引力定律出发,根据有心力的特点,再采用切坐标法很方便地推导出在地球万有引力作用下,人天体运动的轨道必是圆锥曲线,并指出由发射时初始条件能方便地进一步确定其轨迹的形状。     

泛光照明效果的计算机模拟

从实际灯具的配光曲线及被照面材料的反射特性入手,运用光度学和色度学的计算方法,详细介绍了泛光照明效果的计算机模拟程序的设计思想和分析方法,按照这一思想设计的软件在泛光照明设计中将十分有用。