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61.
For approximate wave functions, we prove the theorem that there is a one‐to‐one correspondence between the constraints of normalization and of the Fermi–Coulomb and Coulomb hole charge sum rules at each electron position. This correspondence is surprising in light of the fact that normalization depends on the probability of finding an electron at some position. In contrast, the Fermi–Coulomb hole sum rule depends on the probability of two electrons staying apart because of correlations due to the Pauli exclusion principle and Coulomb repulsion, while the Coulomb hole sum rule depends on Coulomb repulsion. We demonstrate the theorem for the ground state of the He atom by the use of two different approximate wave functions that are functionals rather than functions. The first of these wave function functionals is constructed to satisfy the constraint of normalization, and the second that of the Coulomb hole sum rule for each electron position. Each is then shown to satisfy the other corresponding sum rule. The significance of the theorem for the construction of approximate “exchange‐correlation” and “correlation” energy functionals of density functional theory is also discussed. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 相似文献
62.
采用快速提拉法生长出了透明、完整的γ-LiAlO2晶体,但是晶体的高熔点和易挥发性限制了γ-LiAlO2晶体质量.采用气相传输平衡法(vapor transport equilibration technique,VTE)工艺对晶体改性,半高宽(FWHM)值从116.9arcsec降至44.2arcsec,继续升高VTE处理温度至1300℃,FWHM值反而升高至55.2arcsec.快速提拉法生长出来晶体,[100]方向和[001]方向的热膨胀系数分别为17.2398×10-6/K,10.7664×10-6/K.经过三步VTE处理后[100]和[001]方向热膨胀系数降至16.6539×10-6/K和10.1784×10-6/K. 相似文献
63.
Bahattin Gümgüm Nermin Biricik Feyyaz Durap Ismail Özdemir Nevin Gürbüz Wee Han Ang Paul J. Dyson 《应用有机金属化学》2007,21(8):711-715
Palladium(II) complexes with N,N‐bis(diphenylphosphino)aniline ligands catalyse the Heck reaction between styrene and aryl bromides, affording stilbenes in good yield. The structures of two of the complexes used as pre‐catalysts have been determined by single‐crystal X‐ray diffraction. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
64.
应用七级目测法对浙江中部地区27个夏熟作物田样点的杂草进行了优势等级调查,将所得数据转换成重要值,以杂草在27个样点中的重要值为运算指标,应用主成分分析法和图论聚类中的最小生成树法,对24种杂草的生态学相似性进行了比较,指出了长期使用单一的除草剂导致农田杂草种群迅速更迭的原因:杂草对除草剂的敏感性差异及不同杂草间的生态学特性的差异。 相似文献
65.
66.
文章详细描述了航空兵机场塔台辅助指挥系统之通信分系统设计的特点与功能、硬件结构、软件设计原则以及接口通信协议等问题。该分系统设计已在航空兵塔台辅助指挥系统研究中得到应用 ,并达到了良好的控制效果。 相似文献
67.
Recently, molecular imaging has been rapidly developed to studyphysiological and pathological processes in vivo at the cellularand molecular levels. Among molecular imaging modalities, opticalimaging has attracted a major attention for its unique advantages.In this paper, we establish a mathematical framework for multispectralbioluminescence tomography (BLT) that allows simultaneous studiesof multiple optical reporters. We show solution existence, uniquenessand continuous dependence on data as well as the limiting behaviourswhen the regularization parameter approaches zero or when thepenalty parameter approaches infinity. Then, we propose twonumerical schemes for multispectral BLT and derive error estimatesfor the corresponding solutions. 相似文献
68.
Z.G. Xiao R.J. HuH.Y. Wu G.M. JinZ.Y. Li L.M. DuanH.W. Wang B.G. ZhangS.F. Wang Z.Y. WeiH.S. Xu Y.T. ZhuS.L. Li F. FuX.H. Yuan Z.Q. Feng 《Physics letters. [Part B]》2006
The inclusive reduced velocity correlation functions of the intermediate mass fragments were measured in the reactions of 36Ar + 112,124Sn at 35 MeV/u. The anti-correlation is observed to be stronger in 36Ar + 124Sn system than that in 36Ar + 112Sn. The difference of the correlation functions between the two reactions is mainly contributed by the particle pairs with high momenta. A three body Coulomb repulsive trajectory model is employed to calculate the emission time scale of the IMFs for the two systems. The time scale is 150 fm/c in 36Ar + 112Sn and 120 fm/c in the 36Ar + 124Sn, respectively. 相似文献
69.
70.
Longitudinal study has become one of the most commonly adopted designs in medical research. The generalized estimating equations (GEE) method and/or mixed effects models are employed very often in causal inferences. The related model diagnostic procedures are not yet fully formalized, and perhaps never will be. The potential causes of major problems are the high variety of the dependence within subjects and/or the number of repeated measurements. A single testing procedure, e.g., run test, is not possible to resolve all model diagnostics problems in longitudinal data analysis. Multiple quantitative indexes for model diagnostics are needed to take into account this variety. We propose eight testing procedures for randomness accompanied with some conventional and/or non-conventional plots to remedy model diagnostics in longitudinal data analysis. The proposed issue in this paper is well illustrated with four clinical studies in Taiwan. 相似文献