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81.
用密度泛函B3LYP方法研究了过渡金属钐类卡宾与乙烯的环丙烷化反应的机理。对三种不同的钐的SS试剂CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)分别和CH_2CH_2反应的各反应物、中间体、过渡态和产物构型的全部结构几何参数进行了优化,用内禀反应坐标(IRC)计算和频率分析方法,对过渡态进行了验证。结果表明:CH_3SmCH_2X(其中X=Cl、Br和Ⅰ)与CH_2CH_2环丙烷化反应按亚甲基转移通道(通道A)和卡宾金属化通道(通道B)都可以进行,与锂类卡宾的反应机理相同,只是按亚甲基转移通道(通道A)进行反应较容易一些,而且此反应在较低的温度下就可以发生。 相似文献
82.
We study the degree distribution of the greatest common divisor of two or more random polynomials over a finite field ??q. We provide estimates for several parameters like number of distinct common irreducible factors, number of irreducible factors counting repetitions, and total degree of the gcd of two or more polynomials. We show that the limiting distribution of a random variable counting the total degree of the gcd is geometric and that the distributions of random variables counting the number of common factors (with and without repetitions) are very close to Poisson distributions when q is large. © 2005 Wiley Periodicals, Inc. Random Struct. Alg., 2006 相似文献
83.
The He1 photoelectron (PE) spectra of both 2(5H) furanone and itstrans-chair-dimeric-compound (t-c-DFN) are reported. The assignment of the PES bands is made on the basis of band shapes, the PES results of the molecules
which have the similar atomic groups, and the restricted Hartree-Fock (RHF) calculations for the molecules studied. From the
results of both PES experimental and theoretical calculations, it is proved that the ionization potential (IPS) of the HOMO
for the dimeric-compound is lower than that of the HOMO for the monomer. And the total energy computed for thet-c-DFN is the lowest in the four possible configurations of dimeric-compounds of 2(5H) furanone. Therefore the synthesis oft-c-DFN is also the easiest.
Project supported by the National Natural Science Foundation of China. 相似文献
84.
矩孔金属光栅矢量模式理论的数值计算 总被引:1,自引:0,他引:1
根据矩孔金属光栅的矢量模式理论,计算了不同入射方向,波长及偏振态情况下衍射场的分布,研究了不同光栅结构对衍射效率,偏振态变化的影响;同时,根据实际需要,加工制作了一批不同深度的矩孔光栅样品,进行了实验测量,并将计算值与实验值进行了比较,两者基本相符。 相似文献
85.
C.X. Gao F.C. Yu S.Y. Jeong A.R. Choi P. Parchinskiy D.J. Kim H.J. Kim Y.E. Ihm C.G. Kim C.S. Kim 《Journal of magnetism and magnetic materials》2006
GaMnN and Be-codoped GaMnN were grown via molecular beam epitaxy using a single GaN precursor and their structural and magnetic properties were examined. X-ray diffraction and superconducting quantum interference device (SQUID) measurements revealed that the grown layers are homogeneous without precipitates. The saturation magnetization of GaMnN has increased from ∼4 to ∼16 emu/cm3 via codoping of Be. The d–d exchange interaction between Mn atoms was discussed for the ferromagnetism of GaMnN. 相似文献
86.
87.
The effect of γ-ray irradiation on the magnetic properties of NdFeB and Fe–Cr–Co permanent magnets has been investigated. The magnetic flux loss of two kinds of magnets before and after irradiation was measured. Results show that the effect of γ-ray irradiation on the magnetic properties of sintered NdFeB is not so obvious as that on Fe–Cr–Co magnet. Irradiation-induced damage from γ-ray for the Fe–Cr–Co magnets was characterized for the first time. The decline of permanent magnetic properties of Fe–Cr–Co magnet induced by γ-ray irradiation is reversible except for the maximum energy product (BH)max. The difference of coercivity mechanism between these two kinds of permanent magnets is responsible for the different dependence of magnetic properties loss induced by γ-ray irradiation. 相似文献
88.
Urn模型的离散概率分布被用于构造逼近格式,具有Bernstein多项式的许多特性。本文用B网技术对Urn模型概率分布给出新的解释,指出了Urn模型B网的诸多性质,导出分布函数曲线的导数公式,构造了Urn分布的对偶基及与此相关的拟插值算子。 相似文献
89.
本文将文献[9]提出改进的通量分裂方法,应用于随时间变化的贴体网格中,建立了可用于求解非定常Euler方程的通量分裂方法.该方法是以连续的特征值分离为基础,它具有方法简单,便于推广使用的特点.同时克服了Steger-Warming通量分裂方法存在的问题.对通量分裂后的Euler方程.利用MUSCL型迎风差分建立了具有二阶精度的有限体积方程.文中以NACA64A—10翼型为例,对其在跨音速流场中进行沉浮、俯仰及带有振动控制面引起的非定常气动载荷进行了计算.部分计算结果与相应的实验结果进行了比较,吻合良好 相似文献
90.
X. Y. Yang H. C. Gao X. L. Tan H. Z. Yuan G. Z. Cheng S. Z. Mao S. Zhao L. Zhang J. Y. An J. Y. Yu Y. R. Du 《Colloid and polymer science》2004,282(3):280-286
1H chemical shift changes of sodium 4-decyl naphthalene sulfonate (SDNS) at 313 K show that its critical micellar concentration lies between 0.82 and 0.92 mmol/dm3, which is in the same range as that of the previous study at 298 K. The spin–lattice relaxation time, spin–spin relaxation time and two-dimensional nuclear Overhauser enhancement spectroscopy experiments give information about the structure of the SDNS micelle and the dynamics of the molecules in the micelle. The size of the SDNS micelle remains almost unchanged in the temperature range from 298 to 313 K as deduced by analyzing the self-diffusion coefficient. Special arrangement of the naphthyl rings of SDNS in the micelles affects the packing of these hydrophobic chains. The methylene groups of the alkyl chain nearest the naphthalene groups penetrate into the aromatic region, which results in a more tightly packed hydrophobic micellar core than that of sodium dodecyl sulfonate. 相似文献