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.     

BIFURCATIONS OF ROUGH 3—POINT—LOOP WITH HIGHER DIMENSIONS

The authors study the bifurcation problems of rough heteroclinic loop connecting three saddle points for the case β1 > 1, β2 > 1, β3 < 1 and β1β2β3 < 1. The existence, number, coexistence and incoexistence of 2-point-loop, 1-homoclinic orbit and 1-periodic orbit are studied. Meanwhile, the bifurcation surfaces and existence regions are given.     

The Existence of Solutions to Sturm-Liouville Boundary Value Problems with Laplacian-like Operator

Abstract The existence of infinitely many solutions to Sturm-Liouville boundary value problem with aLaplacian-like operator is studied by applying generalized polar coordinates.     

Conditional expectation of integrands and random sets

The conditional expectation of integrands and random sets is the main tool of stochastic optimization. This work wishes to make up for the lack of real synthesis about this subject. We improve the existing hypothesis and simplify the corresponding proofs. In the convex case we especially study the problem of the exchange of conditional expectation and subdifferential operators.     

Lukasiewicz 命题逻辑系统一种新的理论的相容度

根据演绎定理和完备性定理,应用公式真度理论在Lukasiewicz命题模糊逻辑系统中讨论理论Γ的相容性,根据矛盾式■是Γ-结论的真度的大小,提出了一种新的极指标和相容度的概念.给出了理论Γ相容、不相容及其它相关结论的充分必要条件,并且获得了相容度与发散度之间联系的重要关系式.     

Barycentric coordinates for convex sets

In this paper we provide an extension of barycentric coordinates from simplices to arbitrary convex sets. Barycentric coordinates over convex 2D polygons have found numerous applications in various fields as they allow smooth interpolation of data located on vertices. However, no explicit formulation valid for arbitrary convex polytopes has been proposed to extend this interpolation in higher dimensions. Moreover, there has been no attempt to extend these functions into the continuous domain, where barycentric coordinates are related to Green’s functions and construct functions that satisfy a boundary value problem. First, we review the properties and construction of barycentric coordinates in the discrete domain for convex polytopes. Next, we show how these concepts extend into the continuous domain to yield barycentric coordinates for continuous functions. We then provide a proof that our functions satisfy all the desirable properties of barycentric coordinates in arbitrary dimensions. Finally, we provide an example of constructing such barycentric functions over regions bounded by parametric curves and show how they can be used to perform freeform deformations.      

L p -dual Quermassintegral sums

In this paper, we first introduce a concept of L _p -dual Quermassintegral sum function of convex bodies and establish the polar projection Minkowski inequality and the polar projection Aleksandrov-Fenchel inequality for L _p -dual Quermassintegral sums. Moreover, by using Lutwak’s width-integral of index i, we establish the L _p -Brunn-Minkowski inequality for the polar mixed projection bodies. As applications, we prove some interrelated results. This work was partially supported by the National Natural Science Foundation of China (Grant No. 10271071), Zhejiang Provincial Natural Science Foundation of China (Grant No. Y605065) and Foundation of the Education Department of Zhejiang Province of China (Grant No. 20050392)     

地质建模中的B样条曲面拟合

Pigel和Tiller提出了简明、灵活的B样条曲面拟合方法.本文在Pigel和Tiller的方法的基础上,提出了适用于地质建模的基于重采样的B样条曲面拟合方法.该方法首先用重心坐标对原始的数据点进行重采样,然后对重采样得到的数据点进行拟合.拟合的误差可以通过修改控制顶点的个数来控制.结果表明:拟合得到的B样条曲面是光顺的.     

Approximation of Matrices and a Family of Gander Methods for Polar Decomposition

Two matrix approximation problems are considered: approximation of a rectangular complex matrix by subunitary matrices with respect to unitarily invariant norms and a minimal rank approximation with respect to the spectral norm. A characterization of a subunitary approximant of a square matrix with respect to the Schatten norms, given by Maher, is extended to the case of rectangular matrices and arbitrary unitarily invariant norms. Iterative methods, based on the family of Gander methods and on Higham’s scaled method for polar decomposition of a matrix, are proposed for computing subunitary and minimal rank approximants. Properties of Gander methods are investigated in details. AMS subject classification (2000) 65F30, 15A18