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71.
烷基硫酸盐表面张力的量子化学研究 总被引:1,自引:0,他引:1
用AMl量子化学计算法优化了十三烷基硫酸根阴离子和——CH3在不同取代位的十二烷基硫酸根阴离子的几何构型,得到最优构型时最高占据分子轨道能级EHOMO、最低空轨道能级ELUMO、电子能量Eele和偶极矩μ等数据.将这些电子结构数据分别与表面张力相拟合,得到很好的相关性。文中讨论了——CH3在不同位置取代对表面张力的影响。 相似文献
72.
本文主要解决奇异非光滑方程组的解法。应用一种新的次微分的外逆,我们提出了牛顿法和不精确牛顿法,它们的收敛性同时也得到了证明。这种方法能更容易在一引起实际应用中实现。这种方法可以看作是已存在的解非光滑方程组的方法的延伸。 相似文献
73.
Chemical bonding in isolated molecules and crystals of zwitterionic pentacoordinate silicon chelates
The electronic structures of a number of zwitterionic pentacoordinate silicon chelates were investigated using the results of X-ray diffraction studies and quantum-chemical calculatoins by the MPW1PW91/6-311G(d) method. The topological analysis of the electron density distribution function and the study in the framework of the natural bond orbital partitioning scheme showed that the character of chemical bonding in the axial fragments of the molecules under consideration changes from dative to three-center, four-electron as the silicon atom assumes a trigonal-bipyramidal coordination. 相似文献
74.
A. D. Matveev 《Journal of Applied Mechanics and Technical Physics》2003,44(5):721-726
Modified three-dimensional formulations of bending problems of homogeneous elastic plates and beams are considered. Modification of the known three-dimensional formulations reduces to using additional constraints imposed on displacement functions. An advantage of the formulations proposed is that complex fixing conditions of plates and beams can be taken into account. 相似文献
75.
76.
Let {Xk}k?1 be a strictly stationary time series. For a strictly increasing sampling function g:?→? define Yk=Xg(k) as the deterministic sub‐sampled time series. In this paper, the extreme value theory of {Yk} is studied when Xk has representation as a moving average driven by heavy‐tailed innovations. Under mild conditions, convergence results for a sequence of point processes based on {Yk} are proved and extremal properties of the deterministic sub‐sampled time series are derived. In particular, we obtain the limiting distribution of the maximum and the corresponding extremal index. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
77.
Relying on reliability growth testing to improve system designis neither usually effective nor efficient. Instead it is importantto design in reliability. This requires models to estimate reliabilitygrowth in the design that can be used to assess whether goalreliability will be achieved within the target timescale forthe design process. Many models have been developed for analysisof reliability growth on test, but there has been much lessattention given to reliability growth in design. This paperdescribes and compares two models: one motivated by the practicalengineering process; the other by extending the reasoning ofstatistical reliability growth modelling. Both models are referencedin the recently revised edition of international standard IEC61164. However, there has been no reported evaluation of theirproperties. Therefore, this paper explores the commonalitiesand differences between these models through an assessment oftheir logic and their application to an industrial example.Recommendations are given for the use of reliability growthmodels to aid management of the design process and to informproduct development. 相似文献
78.
By further generalizing the skew-symmetric triangular splitting iteration method studied by Krukier, Chikina and Belokon (Applied Numerical Mathematics, 41 (2002), pp. 89–105), in this paper, we present a new iteration scheme, called the modified skew-Hermitian triangular splitting iteration method, for solving the strongly non-Hermitian systems of linear equations with positive definite coefficient matrices. We discuss the convergence property and the optimal parameters of this new method in depth. Moreover, when it is applied to precondition the Krylov subspace methods like GMRES, the preconditioning property of the modified skew-Hermitian triangular splitting iteration is analyzed in detail. Numerical results show that, as both solver and preconditioner, the modified skew-Hermitian triangular splitting iteration method is very effective for solving large sparse positive definite systems of linear equations of strong skew-Hermitian parts. 相似文献
79.
The semi‐iterative method (SIM) is applied to the hyper‐power (HP) iteration, and necessary and sufficient conditions are given for the convergence of the semi‐iterative–hyper‐power (SIM–HP) iteration. The root convergence rate is computed for both the HP and SIM–HP methods, and the quotient convergence rate is given for the HP iteration. Copyright © 2005 John Wiley & Sons, Ltd. 相似文献
80.
Let Ψ(x,y) (resp. Ψm(x,y)) denote the number of integers not exceeding x that are y-friable, i.e. have no prime factor exceeding y (resp. and are coprime to m). Evaluating the ratio Ψm(x/d,y)/Ψ(x,y) for 1≤slantd≤slantx, m≥slant 1, x≥slant y≥slant 2, turns out to be a crucial step for estimating arithmetic sums over friable integers. Here, it is crucial to obtain formulae with a very wide range of validity. In this paper, several uniform estimates are provided for the aforementioned ratio, which supersede all previously known results. Applications are given to averages of various arithmetic functions over friable integers which in turn improve corresponding results from the literature. The technique employed rests mainly on the saddle-point method, which is an efficient and specific tool for the required design.2000 Mathematics Subject Classification: Primary—11N25; Secondary—11K65, 11N37 相似文献