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2.
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. 相似文献
3.
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. 相似文献
4.
The Existence of Solutions to Sturm-Liouville Boundary Value Problems with Laplacian-like Operator 总被引:2,自引:0,他引:2
Wei-ping Sun Wei-gao GeDepartment of Applied Mathematics Beijing Institute of Technology Beijing China 《应用数学学报(英文版)》2002,18(2):341-348
Abstract The existence of infinitely many solutions to Sturm-Liouville boundary value problem with aLaplacian-like operator is studied by applying generalized polar coordinates. 相似文献
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6.
Joe Warren Scott Schaefer Anil N. Hirani Mathieu Desbrun 《Advances in Computational Mathematics》2007,27(3):319-338
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.
相似文献
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A solution methodology has been developed for incompressible flow in general curvilinear co‐ordinates. Two staggered grids are used to discretize the physical domain. The first grid is a MAC quadrilateral mesh with pressure arranged at the centre and the Cartesian velocity components located at the middle of the sides of the mesh. The second grid is so displaced that its corners correspond to the centre of the first grid. In the second grid the pressure is placed at the corner of the first grid. The discretized mass and momentum conservation equations are derived on a control volume. The two pressure grid functions are coupled explicitly through the boundary conditions and implicitly through the velocity of the field. The introduction of these two grid functions avoids an averaging of pressure and velocity components when calculating terms that are generated in general curvilinear co‐ordinates. The SIMPLE calculation procedure is extended to the present curvilinear co‐ordinates with double grids. Application of the methodology is illustrated by calculation of well‐known external and internal problems: viscous flow over a circular cylinder, with Reynolds numbers ranging from 10 to 40, and lid‐driven flow in a cavity with inclined walls are examined. The numerical results are in close agreement with experimental results and other numerical data. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
9.
We solve the problem of describing compatible nonlocal Poisson brackets of hydrodynamic type. We prove that for nonsingular pairs of compatible nonlocal Poisson brackets of hydrodynamic type, there exist special local coordinates such that the metrics and the Weingarten operators of both brackets are diagonal. The nonlinear evolution equations describing all nonsingular pairs of compatible nonlocal Poisson brackets of hydrodynamic type are derived in these special coordinates, and the integrability of these equations is proved using the inverse scattering transform. The Lax pairs with a spectral parameter for these equations are found. We construct various classes of integrable reductions of the derived equations. These classes of reductions are of an independent differential-geometric and applied interest. In particular, if one of the compatible Poisson brackets is local, we obtain integrable reductions of the classical Lamé equations describing all orthogonal curvilinear coordinate systems in a flat space; if one of the compatible brackets is generated by a constant-curvature metric, the corresponding equations describe integrable reductions of the equations for orthogonal curvilinear coordinate systems in a space of constant curvature. 相似文献
10.
一种新型有机电致微腔结构的双模发射 总被引:4,自引:4,他引:0
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。 相似文献