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31.
A new method for constructing nonorthogonal localized molecular orbitals (NOLMOs) is presented. The set of highly localized NOLMOs is obtained by minimization of the spread functional starting from an initial set of canonical orthogonal molecular orbitals. To enhance the stability and efficiency, the centroids of the NOLMOs are constrained to be those of the corresponding orthogonal localized molecular orbitals (OLMOs), which are obtained with the Boys criterion in advance. In particular, these centroid constraints make the optimization for each NOLMO independent of the others, which is an attractive feature for application to large systems. The minimization with the constraints incorporated through the multiplier-penalty function method is stable and efficient in convergence. While exhibiting the classical bonding pattern in chemistry and sharing a spatial distribution similar to that of the corresponding OLMOs, the obtained NOLMOs are more compact than the corresponding OLMOs with about 10%-28% reduction in the value of the spread functional and devoid of the troublesome "orthogonalization tails." 相似文献
32.
过敏性哮喘患者血清中10种必需微量元素水平的研究 总被引:1,自引:0,他引:1
34例过敏性哮喘患者血清中铁,锌、铜,锰硒铬,钴镍,钡,钼的含量水平与对照组比较,揭示:(1)铁,铜,铬的含量升高;(2)硒,镍,钴、钒的钼的含量降低;(3)锌和锰的含量差异无显著性,P〉0.05。 相似文献
33.
Bian HD Gu W Xu JY Bian F Yan SP Liao DZ Jiang ZH Cheng P 《Inorganic chemistry》2003,42(14):4265-4267
The first mu(3)-oxalato-bridged copper(II) complex, [[Cu(3)(L)(3)(mu(3)-C(2)O(4))][Cu(L)(H(2)O)](ClO(4))(2)] x 0.5(H(2)O) x 0.5(CH(3)OH), where HL = N-ethyl-N'-salicylidene-1,2-diaminoethane, has been synthesized and characterized by variable-temperature magnetic susceptibility measurement. The complex exhibits ferromagnetic coupling between the oxalato-bridged copper atoms and antiferromagnetic coupling between the oxygen-bridged copper atoms. 相似文献
34.
对500℃和800℃焙烧制得的氧化态K-MoO3/γ-AlO3,K-MoO3/SiO2及非负载K-Mo催化剂进行硫化后,测试其合成醇活性.结果表明500℃焙烧制得的负载型催化剂显示较高的合成低碳烃活性和较低的合成低磷醇选择性,经800℃焙烧后,合成低磷醇的选择性大幅度提高.500℃焙烧的非负载K-Mo催化剂显示较高的合成醇选择性,经800℃焙烧后,促碳醇的选择性保持不变.用氨的吸附及TPD方法测定了各样品的酸性,并与催化剂活性对照,发现催化剂酸性越强,酸量越大,则其合成醇选择性越低.催化剂上的乙醇分解实验证实,催化剂的酸量大小与它的醇分解活性成正变关系,这些结果说明催化剂酸性对其合成醇性能有直接的影响. 相似文献
35.
Simultaneous determination of chlorpheniramine and pseudoephedrine in human plasma by liquid chromatography-tandem mass spectrometry 总被引:2,自引:0,他引:2
A sensitive and specific procedure for simultaneous quantitation of chlorpheniramine and pseudoephedrine in human plasma has been developed and validated. Analytes were extracted from plasma samples by liquid-liquid extraction, separated on a Diamonsil C18 column (250 x 4.6 mm i.d.) and detected by tandem mass spectrometry with an atmospheric pressure chemical ionization interface. Diphenhydramine was used as the internal standard. The method has a lower limit of quantitation of 0.2 and 2.0 ng/mL for chlorpheniramine and pseudoephedrine, respectively. The intra- and inter-day relative standard deviation, calculated from quality control (QC) samples were below 4.3% for chlorpheniramine and below 9.5% for pseudoephedrine. The inter-day relative error as determined from QC samples was within 4.7% for each analyte. The overall extraction recoveries of chlorpheniramine and pseudoephedrine were 77 and 61% on average, respectively. The method was successfully applied to pharmaockinetic study of chlorpheniramine and pseudoephedrine in volunteers receiving formulations containing 4 mg of chlorpheniramine maleate and 60 mg of pseudoephedrine hydrochloride. 相似文献
36.
The grain-boundary-related optical and electrical properties in polycrystalline p-type ZnO films 总被引:3,自引:0,他引:3
C.Y. Zhang X.M. Li X.D. Gao J.L. Zhao K.S. Wan J.M. Bian 《Chemical physics letters》2006,420(4-6):448-452
Cathodoluminescence spectra and electrical properties of the N doped and N–Al codoped p-type ZnO films and the dependence of these two properties on the post-annealing were investigated. Spectral analyses show that the intensity of the green emission strongly depends on the annealing ambient and closely relates with the width of the electron depletion region at the particle boundary. The conducting type and electrical properties of N doped and N–Al codoped ZnO films are greatly affected by the annealing process. The grain boundary effect was proposed to explain the green emission behavior and the p-type conduction in polycrystalline ZnO based films. 相似文献
37.
作者定义了Gorenstein AC导出范畴 Dbgac(R)并且和导出范畴作了一些比较.作者定义了Gorenstein AC奇点范畴 Dbgacsg(R),在这个范畴中具有有限Gorenstein AC- 投射维数的模都是零对象.同时, 作者给出了由Gorenstein AC- 投射模构成的稳定范畴到奇点范畴的三角嵌入 F : GAC → Dbsg(R) .通过作函子 F 的商引入Gorenstein AC亏范畴 Dbgacd(R),并且给出三角等价 Dbgacd(R) = Dbgacsg(R) 相似文献
38.
In this paper, we are interested in the regularity estimates of the nonnegative viscosity super solution of the $β$−biased infinity Laplacian equation $$∆^β_∞u = 0,$$ where $β ∈ \mathbb{R}$ is a fixed constant and $∆^β_∞u := ∆^N_∞u + β|Du|,$ which arises from the random game named biased tug-of-war. By studying directly the $β$−biased infinity Laplacian equation, we construct the appropriate exponential cones as barrier functions to establish a key estimate. Based on this estimate, we obtain the Harnack inequality, Hopf boundary point lemma, Lipschitz estimate and the Liouville property etc. 相似文献
39.
热敏电阻温度计的设计与制作 总被引:1,自引:0,他引:1
本文介绍了设计性实验“热敏电阻的设计与制作”的实施情况。说明了只要选题合适、要求恰当,设计性实验不仅可行,而且对物理实验训练的总结提高十分有效。 相似文献
40.