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181.
The ab initio calculations were performed at the RHF/4-31G level with the reaction pathways of the iso-merization and dehydrogenation of methylnitrene by the intrinsic reaction coordinate method. The results show that the transformation from methylnitrene to methylenimine would be very easy. This accountes for the experimental fact that one couldn' t find the methylnitrene, but only obtained the methylenimine in the pyrolysis of methyl azide. The mode-selective study reveals the reaction coordinates (IRC) of isomerization and dehydrogenation of methylnitrene are associated with the molecular deformation mode of 1191 cm-1 and the methyl group unsymmetrical stretch mode, respectively. The coupling between normal coordinates is favourable to select the reaction channel of isomerization. 相似文献
182.
Huai-Chun Zhou Yu-Bo HouDong-Lin Chen Chu-Guang Zheng 《Journal of Quantitative Spectroscopy & Radiative Transfer》2002,74(5):605-620
A parallel-plane space filled with absorbing, emitting, isotropically scattering, gray medium is studied in this paper. The boundary intensity and boundary temperature profiles are calculated for the inverse analysis. For the simultaneous estimation of temperature, absorption and scattering coefficient profiles in the medium, the sum of residuals of boundary intensity and temperature after being weighted by a balance factor is minimized through using a Newton-type iteration algorithm and the least-squares method. To avoid over-updating for the parameters, the relative updating magnitude during the iteration process is constrained not to be >0.5. It is shown that the boundary intensity measurement alone is not enough to estimate simultaneously the temperature (source) and the radiative properties (both absorption and scattering coefficients) when the measurement data contain sensitive random errors. The boundary temperature measurement can serve as a necessary supplementation to the boundary intensity to make this kind of inverse radiative transfer problem resolvable. It was shown that a compensation relationship between absorption and scattering coefficients makes it difficult to fix them accurately. Parabolic profiles for the three parameters are used to validate the estimation method. When the optical thickness approaches 4.0, the results for the radiative properties are not acceptable, although the result for temperature profile is reasonable. This means the method needs further improvements. 相似文献
183.
184.
用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。对三种不同的钐的SS试剂CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)分别和CH_2CH_2反应的各反应物、中间体、过渡态和产物构型的全部结构几何参数进行了优化,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。结果表明:CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)与CH_2CH_2环丙烷化反应按亚甲基转移通道(通道A)和卡宾金属化通道(通道B)都可以进行,与锂类卡宾的反应机理相同,只是按亚甲基转移通道(通道A)进行反应较容易一些,而且此反应在较低的温度下就可以发生。 相似文献
185.
On a nonlinear multigrid algorithm with primal relaxation for the image total variation minimisation
Digital image restoration has drawn much attention in the recent years and a lot of research has been done on effective variational partial differential equation models and their theoretical studies. However there remains an urgent need to develop fast and robust iterative solvers, as the underlying problem sizes are large. This paper proposes a fast multigrid method using primal relaxations. The basic primal relaxation is known to get stuck at a ‘local’ non-stationary minimum of the solution, which is usually believed to be ‘non-smooth’. Our idea is to utilize coarse level corrections, overcoming the deadlock of a basic primal relaxation scheme. A further refinement is to allow non-regular coarse levels to correct the solution, which helps to improve the multilevel method. Numerical experiments on both 1D and 2D images are presented. 相似文献
186.
Zhangxin Chen 《Numerical Methods for Partial Differential Equations》2002,18(2):203-217
In this article we prove uniform convergence estimates for the recently developed Galerkin‐multigrid methods for nonconforming finite elements for second‐order problems with less than full elliptic regularity. These multigrid methods are defined in terms of the “Galerkin approach,” where quadratic forms over coarse grids are constructed using the quadratic form on the finest grid and iterated coarse‐to‐fine intergrid transfer operators. Previously, uniform estimates were obtained for problems with full elliptic regularity, whereas these estimates are derived with less than full elliptic regularity here. Applications to the nonconforming P1, rotated Q1, and Wilson finite elements are analyzed. The result applies to the mixed method based on finite elements that are equivalent to these nonconforming elements. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 18: 203–217, 2002; DOI 10.1002/num.10004 相似文献
187.
荧光光谱法研究蛋白质构象的电磁-温度协同效应 总被引:1,自引:1,他引:0
长期以来电磁生物效应受到人们普遍关注,近年来从各个角度进行了相关研究。电磁-温度协同效应是当前的热点。本研究通过电磁场及温度协同对蛋白质影响的研究,发现蛋白质在电磁场作用下的不可逆变性,而且这种变性也遵循Arrhenius规律,并进一步得出电磁-温度协同作用的蛋白质变性模型。本文从分子反应动力学的角度解释了电磁-温度协同效应,并对非热效应作了一定的探讨。 相似文献
188.
Xinjian Yi Sihai Chen Yingrui Wang Bifeng Xiong Hongchen Wang 《International Journal of Infrared and Millimeter Waves》2002,23(12):1699-1704
V02-based thin film materials on silicon substrates are fabricated by ion beam sputtering and a post-annealing which is different from the conventional fabricating method. An infrared linear microbolometer array with 128 pixels is prepared using as-deposited vanadium dioxide thin films. Optical and electrical properties for V02-based microbolometer array are tested. 相似文献
189.
本文在M ogens B ladt和T ina H av iid R ydberg无市场假设,仅利用价格过程的实际概率的期权保险精算定价模型的基础上,得出了标的资产服从几何分数布朗运动的欧式期权定价公式,并说明了几何布朗运动是本文的一种特殊情况. 相似文献
190.
This paper examines the capabilities of cryogenic sample handling to examine composition and structure of hydrogel materials where siloxane components are central to the analysis. XPS analysis of multicomponent polymers with cryogenic sample handling following exposure to aqueous environments has revealed the composition and kinetics of near surface reorganization for siloxane and fluorocarbon containing polymers. In this study we report results from a ToF-SIMS protocol for cryogenic sample handling applied to the analysis of surface changes upon hydration/dehydration of hydrogel polymers. Comparison of results from angle dependent XPS and ToF-SIMS are discussed for a range of commercial soft contact lens materials. Both methods detected changes in surface chemistry between the hydrated (frozen) and dehydrated surfaces. Analysis of the hydrated surfaces detected polymer components indicative of the commercial formulation as well as ice clusters. Analysis of the dehydrated materials detected changes in surface chemistry relative to the hydrated surface in addition to loss of water due to sample dehydration. A quantitative standard additions method for ToF-SIMS data was used to determine submonolayer amounts of PDMS impurities at the surface of the hydrogels. ToF-SIMS analysis of a series of seven poly (allyl methacrylate-g-dimethylsiloxane), AMA-g-DMS, graft copolymers in the hydrated state revealed high mass oligomeric ion distributions for systems with bulk PDMS content greater than 25 wt.%. This marks the first time that detection of high mass oligomeric ion distributions from hydrated (frozen) surfaces has been reported. Analysis of the dehydrated surface detected formation of high mass oligomeric ion distributions for systems with PDMS bulk content greater than 15 wt.%, but only detected these ion distributions in wet (frozen) samples when the bulk concentration was greater than 25 wt.%. 相似文献