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41.
本在Glover—Klingman算法及最小费用支撑树对策的基础上,讨论了最小费用k度限制树对策问题.利用威胁、旁支付理论制订了两种规则,并利用优超、策略等价理论分别给出了在这两种规则下最小费用k度限制树对策核心中的解,从而证明了在这两种规则下其核心非空. 相似文献
42.
43.
Periodic, self-consistent, density functional theory (GGA-PW91) calculations are performed for both surface and subsurface atomic hydrogen on and in Ni(1 1 1). At a low coverage (θ=0.25 ML), the binding energies (BEs) of a hydrogen atom in surface fcc, subsurface octahedral (first layer), and subsurface octahedral (second layer) sites are −2.89, −2.18, and −2.11 eV, respectively. The activation energy barriers for hydrogen diffusion from the surface to the first subsurface layer and from the first to the second subsurface layer are estimated to be 0.88 and 0.52 eV, respectively. In the entire coverage range studied, hydrogen occupies surface fcc and hcp sites and subsurface octahedral sites. In addition, the magnitude of the BE per hydrogen atom and the magnetization of the nickel slabs both decrease as hydrogen coverage increases. Vibrational frequencies of hydrogen at various surface and subsurface sites are calculated and are in reasonable agreement with experimental data. A phase stability calculation with a 2 × 2 surface unit cell shows that a p(2 × 2)-2H overlayer structure (θ=0.5 ML) and a p(1 × 1)-1H structure (θ=1.0 ML) are stable at low hydrogen pressures, in agreement with numerous experimental results. A very large increase in pressure is required to populate subsurface sites. After such an increase occurs, the first subsurface layer is filled completely. 相似文献
44.
Shoufu Li 《中国科学A辑(英文版)》2003,46(5):662-674
B-stability andB-convergence theories of Runge-Kutta methods for nonlinear stiff Volterra functional differential equations (VFDEs) are established
which provide unified theoretical foundation for the study of Runge-Kutta methods when applied to nonlinear stiff initial
value problems (IVPs) in ordinary differential equations (ODEs), delay differential equations (DDEs), integro-differential
equations (IDEs) and VFDEs of other type which appear in practice. 相似文献
45.
V. B. Kobychev N. M. Vitkovskaya I. L. Zaitseva B. A. Trofimov 《Journal of Structural Chemistry》2004,45(6):940-944
The profiles of reactions leading to pyrrole anion N-adducts with CO2 and CS2 have been studied by the ab initio (RHF/6-31+G*, MP2/6-31+G*) and density functional (B3LYP/6-31+G*) methods. Addition of the pyrrole anion to the carbon disulfide molecule is accompanied by the appearance of a minimum corresponding to a pre-reaction complex. The transformation of the complex to the N-pyrrolyldithiocarboxylate anion occurs via a low activation barrier, which is due to repolarization of the C=S bonds. The profile of the reaction leading to the pyrrole anion N-adduct with CO2 does not contain any intermediate stationary points throughout the whole route from reagents to products.Original Russian Text Copyright © 2004 by V. B. Kobychev, N. M. Vitkovskaya, I. L. Zaitseva, and B. A. Trofimov__________Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 6, pp. 990–993, November–December, 2004. 相似文献
46.
高阶非线性波动方程的有限差分方法 总被引:2,自引:0,他引:2
本文研究一类广泛的高阶非线性波动方程组初边值问题的有限差分格式,用离散泛函分析方法和先验估计的技巧得到了有限差分格式的收敛性。 相似文献
47.
SINGLE MACHINE SCHEDULING WITH CONTROLLABLE PROCESSING TIMES AND COMPRESSION COSTS (PART I:EQUAL TIMES AND COSTS) 总被引:1,自引:0,他引:1
Most papers in scheduling research have treated individual job processing times as fixed parameters. However, in many practical situations, a manager may control processing time by realloeating resources. In this paper, authors consider a machine scheduling problemwith controllable processing times. In the first part of this paper, a special case where the pro-cessing times and compression costs are uniform among jobs is discussed. Theoretical results are derived that aid in developing an O(n^2) algorithm to slove the problem optimally. In the second part of this paper, authors generalize the discussion to general case, An effective heuristic to the genera/ problem will be presented. 相似文献
48.
49.
一类泛函微分方程周期解的存在性与应用 总被引:6,自引:1,他引:5
本文给出了一类滞后型泛函微分方程有一个周期解的四个充分性定理,其结果明显地优于著名的Yoshizawa周期解定理,最后给出了应用实例。 相似文献
50.
Gui-Chang Wang Ling Jiang Yoshitada Morikawa Junji Nakamura Zun-Sheng Cai Yin-Ming Pan Xue-Zhuang Zhao 《Surface science》2004,570(3):205-217
The adsorption behavior and thermal activation of carbon dioxide on the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs. According to the cluster models, the optimized results indicate that the basis set of C and O atoms has a distinct effect on the adsorption energy, but an indistinct one on the equilibrium geometry. For the CO2/Cu(hkl) adsorption systems studied here, the final structure of adsorbed CO2 is near linear and the preferred modes for the adsorption of CO2 onto the Cu(1 1 1), Cu(1 0 0), and Cu(1 1 0) surfaces are the side-on adsorption at the cross bridge site with an adsorption energy of 13.06 kJ/mol, the side-on adsorption at the short bridge site (13.54 kJ/mol), and the end-on adsorption on the on-top site with C–O bonds located along the short bridge site (26.01 kJ/mol), respectively. However, the calculated adsorption energies from periodic slabs are lower as compared to the experimental data as well as the cluster model data, indicating that the periodic slab approach of generalized gradient approximation in the density function theory may be not suitable to obtain quantitative information on the interaction of CO2 with Cu(hkl) surfaces. 相似文献