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本文基于第一性原理平面波赝势(PWP)和广义梯度近似(GGA)方法,研究了Sc2O3的电子结构、态密度和光学性质.计算结果表明:Sc2O3是一种直接带隙半导体,其能带宽度为3.79 eV,价带顶部主要由O的2p和Sc的3p3d杂化而成,导带主要由Sc的3d和O的2p构成.同时,文中也分析了Sc2O3的介电函数、折射率、光电导率和吸收谱等光学性质.计算得到静态介电常数ε1(0)=1.57,折射率n0 =1.25,在紫外区有较大的吸收系数. 相似文献
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用B3LYP/6-31G*方法研究了单重态二甲基亚锗基锗烯(Me2Ge=Ge:)与乙醛环加成反应的反应机理,根据该反应的势能面可以预言,该反应有一条主反应通道. 该反应所呈现的反应规律为:两反应物通过[2+2]环加成反应首先生成了一锗杂四元环锗烯,由于该锗杂四元环锗烯中Ge:原子的4p空轨道与乙醛的?轨道形成了π→p授受键,从而使锗杂四元环锗烯进一步与乙醛结合生成了一中间体. 由于该中间体中的Ge:原子在过渡态之后发生了sp3杂化,从而使该中间体经过渡态异构化为了一螺锗杂环化合物. 该研究结果从理论上揭示了单重态二甲基亚锗基锗烯(Me2Ge=Ge:)与乙醛环加成反应的反应机制,奠定了亚锗基锗烯(H2Ge=Ge:)及其衍生物(X2Ge=Ge:, X=H, Me, F, Cl, Br, Ph, Ar?)与非对称性π键化合物环加成反应的理论基础. 相似文献
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A concept of mean last passage time at the saddle point is proposed in order to compute both the lifetime and the escape rate of a particle in a metastable potential, where the backstreaming across the saddle point is taken into account. It is shown that the mean oscillating time around the saddle point is the longest one among all the time scales at high temperatures and the inverse of the mean last passage time at the saddle point is more close to the steady escape rate. 相似文献
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Bao Cheng-guang 《Frontiers of Physics in China》2006,1(1):92-96
A very effective tool, namely, the analytical expression of the fractional parentage coefficients (FPC), is introduced in
this paper to deal with the total spin states of N-body spinor bosonic systems, where N is supposed to be large and the spin of each boson is one. In particular, the analytical forms of the one-body and two-body
FPC for the total spin states with {N} and {N−1,1} permutation symmetries have been derived. These coefficients facilitate greatly the calculation of related matrix elements,
and they can be used even in the case of N→∞. They appear as a powerful tool for the establishment of an improved theory of spinor Bose-Einstein condensation, where
the eigenstates have the total spin S and its Z-component being both conserved. 相似文献
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A polynomial approximation for the scattering wavefunction of an arbitrary spherically symmetric potential 下载免费PDF全文
A new variational approach is proposed to calculate scattering phase shifts.In this approach,the variational parameter is contained not explicitly in the trial function but in the boundary conditions that the scattering wavefunction should satisfy.It was found that a high accuracy could be reached.Furthermore,the scattering wavefunction appears as a polynomial of finite orders in the interior region.This expression is convenient for applications. 相似文献
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A design of novel type superconducting magnet for super—high field functional magnetic resonance imaging by using the harmonic analysis method of magnetic vector potentials 下载免费PDF全文
The approach of expanding the magnetic scalar potential in a series of Legendre polynomials is suitable for designing a conventional superconducting magnetic resonance imaging magnet of distributed solenoidal configuration. Whereas the approach of expanding the magnetic vector potential in associated Legendre harmonics is suitable for designing a single-solenoid magnet that has multiple tiers, in which each tier may have multiple layers with different winding lengths. A set of three equations to suppress some of the lowest higher-order harmonics is found. As an example, a 4T single-solenoid magnetic resonance imaging magnet with 4×6 layers of superconducting wires is designed. The degree of homogeneity in the 0.5m diameter sphere volume is better than 5.8 ppm. The same degree of homogeneity is retained after optimal integralization of turns in each correction layer. The ratio Bm/B0 in the single-solenoid magnet is 30% lower than that in the conventional six-solenoid magnet. This tolerates higher rated superconducting current in the coil. The Lorentz force of the coil in the single-solenoid system is also much lower than in the six-solenoid system. This novel type of magnet possesses significant advantage over conventional magnets, especially when used as a super-high field functional magnetic resonance imaging magnet. 相似文献
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