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131.
In this paper we present an algorithm for recursively generating orthogonal bivariate polynomials on a discrete set S 2. For this purpose we employ commuting pairs of real symmetric matrices H, K
n×n
to obtain, in a certain sense, a two dimensional Hermitian Lanczos method. The resulting algorithm relies on a recurrence having a slowly growing length. Practical implementation issues an applications are considered. The method can be generalized to compute orthogonal polynomials depending on an arbitrary number of variables. 相似文献
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135.
Manetti C Castro C Zbilut JP 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2004,168(2):303-277
Determining the time constants and amplitudes of exponential decays from relaxation data is a common task in LF-NMR. In this communication, we present an application of the SLICING algorithm to evaluate its possibilities for solving this problem. The method, originally introduced to compare different samples, is applied here to analyse a single relaxation curve, using the embedding technique. To test this procedure, we acquired data sets from samples of liquids properly separated, and characterized by different relaxation times. The results show a good estimation of parameters, comparable with those obtained applying Marquardt's algorithm, when the components have sufficiently different relaxation times. 相似文献
136.
The theoretical basis of a Gaussian-like approximate solution was applied to a chromatographic impulse response technique with curve fitting for measuring binary diffusion coefficients and retention factors using a polymer-coated capillary column. The formulae were derived for evaluating both the accuracy of the approximate solution and the sensitivity of the parameters. The validity of the solution also was confirmed experimentally for pulse injection of phenol in acetone into supercritical carbon dioxide flowing at 313.15 K and 11.6-28.6 MPa. Potential sources for experimental errors of the method are discussed. 相似文献
137.
Gutsul EI Belkova NV Sverdlov MS Epstein LM Shubina ES Bakhmutov VI Gribanova TN Minyaev RM Bianchini C Peruzzini M Zanobini F 《Chemistry (Weinheim an der Bergstrasse, Germany)》2003,9(10):2219-2228
The reactions of the octahedral dihydrido complexes [MH(2)(PP(3))] [M=Fe, Ru, Os; PP(3)=P(CH(2)CH(2)PPh(2))(3)] with a variety of weak ROH acids have been studied by IR and NMR methods in either CH(2)Cl(2) or THF in the temperature range from 190 to 290 K. This study has allowed the determination of the spectral and thermodynamic properties associated with the formation of dihydrogen bonds (DHB) between the terminal hydrides and the OH group. Both the DHB enthalpy values and the hydride basicity factors (E(j)) have been found to increase in the order Fe < Ru < Os. The proton transfer process, leading to the DHB complexes, and eventually to eta(2)-H(2) products, has been found to depend on the acidic strength of the alcohol as well as the nature of the solvent. Low temperature IR and NMR techniques have been used to trace the complete energy profile of the proton transfer process involving the osmium complex [OsH(2)(PP(3))] with trifluoroethanol. 相似文献
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采用平面波法(PWM)计算一维光子晶体的带隙结构。分别就构造一维光子晶体结构的高低折射膜层的介电常数及填充比(高折射膜层的厚度与晶体周期长度的比值)对禁带带隙宽度的影响作出分析。通过最小二乘曲线和曲面拟合得到带宽与介电常数或带宽与填充比的函数关系图,以确定最佳的禁带带宽,从而设计一维光子晶体的周期结构。对高低折射膜层为GaAs/空气组成的一维光子晶体,介电常数比约为13/1,当填充比为0.16时,计算得禁带带宽为0.2564×2πc/Λ,禁带的中心频率为0.3478×2πc/Λ,与实验数据吻合。 相似文献
140.
Zhu ZhengHe 《中国科学G辑(英文版)》2007,50(5):581-590
This work presents a new science called atomic and molecular reaction statics (AMRS). There are four parts for AMRS, i.e.
the group theoretical derivation of molecular electronic states, the principle of microscopic reversibility, the principle
of microscopic transitivity and the optimum energy process rule. AMRS has been developed for about twenty years. 相似文献