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41.
Celestino Angeli Stefano Borini Renzo Cimiraglia 《Theoretical chemistry accounts》2004,111(2-6):352-357
n–electron valence state perturbation theory (NEVPT) is a form of multireference perturbation theory where all the zero-order wave functions are of multireference nature, being generated as eigenfunctions of a two–electron model Hamiltonian. The absence of intruder states makes NEVPT an interesting choice for the calculation of electronically excited states. Test calculations have been performed on several valence and Rydberg transitions for the formaldehyde and acetone molecules; the results are in good accordance with the best calculations and with the existing experimental data.Contribution to the Jacopo Tomasi Honorary Issue 相似文献
42.
The reaction paths for the transformations of substituted acetylenes (X—CC—Y; X, Y = H, Me, Ph, CN) in reaction with phenylsulfenium cation were studied by quantum-chemical methods. It was shown that the reactions take place with the formation of acyclic and cyclic cationic intermediates. The factor that determines the structure and characteristics of these cations is the induction and polarizing action of the substituents in the acetylenes and to a lesser degree their electron-donor characteristics. The resonance effect of the phenyl substituent has a predominantly levelling action on the distribution of charges. 相似文献
43.
S. V. Shishkina T. G. Drushlyak L. A. Kutulya N. S. Pivnenko O. V. Shishkin 《Journal of Structural Chemistry》2004,45(5):889-895
X-ray analysis was carried out to study the molecular structure of β-hydroxyketone, which is one of the minor products of selective aldol condensation of (−)-menthone with 4-carbomethoxybenzaldehyde. The cyclohexanone ring of the compound has a practically undistorted chair conformation with an axial orientation of the 1-methyl group and the bulkiest 2-[1′-hydroxy-1′ -(4-carbomethoxyphenyl)]methyl substituent and the equatorial orientation of the isopropyl group in the 4 position. The stereochemical configuration was found to be (1R,2R,4 R, 1′ S), supporting that the compound belongs to the group of (+)-isomenthones; i.e., the starting (-)-menthone undergoes (to a certain extent) epimerization under the reaction conditions used. In crystal, there is intermolecular hydrogen bonding >C=O...HO- (the -O...H- bond length is 2.15 Å). The molecular conformation in hydroxyketone crystals differs from the one which prevails in solutions (according to previous NMR data) and which is characterized by an inverted cyclohexanone ring and intramolecular hydrogen bonding >C=O...HO.Original Russian Text Copyright © 2004 by S. V. Shishkina, T. G. Drushlyak, L. A. Kutulya, N. S. Pivnenko, and O. V. Shishkin__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 5, pp. 933–940, September–October, 2004. 相似文献
44.
Guerrero-Alvarez JA Moncayo-Bautista A Ariza-Castolo A 《Magnetic resonance in chemistry : MRC》2004,42(6):524-533
The relative configuration of 11 1,4-diazaspiro[4.5]decanes (1a-1j and 1m), 15 1,4-oxazaspiro[4.5]decanes (2a-2o) and 10 1,4-dioxaspiro[4.5]decanes (3a-3n) substituted at the 2-, 6-, 7- or 8-position by a methyl group or using the tert-butyl group as a model for the ananchomeric structure is reported. The relative stereochemistry was analyzed by 1H, 13C, 15N and 17O NMR and all isomers present were characterized spectroscopically. Compounds with a methyl group in the six-membered ring show a chair conformation preference with the methyl group in the equatorial position. Compounds with one or two nitrogens exhibit a tautomeric equilibrium between the imine-diazolidine forms, as demonstrated by IR and 13C NMR. 相似文献
45.
针对密封橡胶在压缩情况下易发生翘边而严重影响管片接缝防水效果的问题,基于ABAQUS/Standard中的网格映射技术,建立了超弹性橡胶密封垫的压缩数值模型,对7种不同开孔形状、开孔率、孔洞排列方式的密封垫开展轴向压缩数值模拟。结果表明:在整个压缩数值模拟过程中,弹性橡胶密封垫接触面应力呈现两端大、中间小的多峰值W形分布;闭合孔为圆角三角形的密封垫相较于其他开孔形状的密封垫,平均接触应力最大值提升86.8%;开孔率为0.294的密封垫相较于其他开孔率的密封垫,平均接触应力最大值提升92.6%;错孔排列的密封垫相较于对孔排列的密封垫,平均接触应力最大值提升25.2%;相较于敞开孔构型变化,闭合孔构型变化对接触应力的影响更大,两者同一工况下平均接触应力最大可相差85.2%。 相似文献
46.
A Cartesian decomposition of a coherent configuration is defined as a special set of its parabolics that form a Cartesian decomposition of the underlying set. It turns out that every tensor decomposition of comes from a certain Cartesian decomposition. It is proved that if the coherent configuration is thick, then there is a unique maximal Cartesian decomposition of ; i.e., there is exactly one internal tensor decomposition of into indecomposable components. In particular, this implies an analog of the Krull–Schmidt theorem for the thick coherent configurations. A polynomial-time algorithm for finding the maximal Cartesian decomposition of a thick coherent configuration is constructed. 相似文献
47.
S. Ole Warnaar 《Journal of statistical physics》1996,84(1-2):49-83
We compute the one-dimensional configuration sums of the ABF model using the fermionic technique introduced in part I of this paper. Combined with the results of Andrews, Baxter, and Forrester, we prove polynomial identities for finitizations of the Virasoro characters
as conjectured by Melzer. In the thermodynamic limit these identities reproduce Rogers-Ramanujan-type identities for the unitary minimal Virasoro characters conjectured by the Stony Brook group. We also present a list of additional Virasoro character identities which follow from our proof of Melzer's identities and application of Bailey's lemma.Dedicated to the memory of Piet Kasteleyn. 相似文献
48.
王茜 《东南大学学报(自然科学版)》1998,28(4):8-13
讨论了不同生产类型产品结构的特点,提出了确定型和多态型BOM的概念,并分析了各种形态的BOM在不同的生产类型中对MRPII的影响;通过引进工序BOM和立体BOM结构机制,可以简化产品配置问题,从而加快物料计算并提高报价的速度和准确程度。 相似文献
49.
BP神经网络用于函数逼近的最佳隐层结构 总被引:18,自引:0,他引:18
廖宁放 《北京理工大学学报》1998,18(4):476-480
研究采用反向传播算法的人工神经网络用于函数逼近时的支结构。方法,以典型的n输入、单输出的多层BP网为例,在几种不同的网络隐层结构下对典的连续函数进行逼近训练。,分析各网络输出的全局误差。 相似文献
50.
为了解决无线网络进行信息传输时存在的问题,借鉴有线网IEEE802.4协议,提出了无线网的令牌总线协议W802.4,该文介绍了帧格式,并从令牌传送和逻辑环维护两个方面较为详细地介绍了无线网中令牌的工作模式,该协议较好地解决了实际问题,为制订统一的无线网络协议提供了一种思路。 相似文献