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121.
122.
一类Narcissistic反应过渡态的优化 总被引:1,自引:0,他引:1
我们对一类narcissistic 反应XCH_2-CH_2Y→[过渡态TS]→YCH_2—CH_2X (1)进行了研究,结果表明其过渡态能在对称性限制下由能量极小化方法较容易地给出. 采用IMSPAK分子轨道从头算程序,在IBM VM/370计算机系统上用STO—3G极小基组以平衡几何构型的能量梯度优化方法,在对称性限制下对反应(1)的几种反应体系的过渡态构型进行了优化,其结果列于表1. 相似文献
123.
采用固源Si分子束外延,在较高的生长温度于Si(100)衬底上制备出Si1-xGex/Si量子阱发光材料。发光样品的质量和特性通过卢瑟福背散射、X射线双晶衍射及光致发光评估。背散射实验中观察到应变超晶格的反常沟道效应;X射线分析表明材料的生长是共度的、无应力释放的,结晶完整性好。低温光致发光主要是外延合金量子阱中带边激子的无声发射和横光学声子参与的激子复合。并讨论了生长温度对量于阱发光的影响。 相似文献
124.
In theory, both polarity and steric hindrance are basic factors which affect molecular interactions. To investigate the optical properties and steric structures of chiral compounds having different chiral moieties which affect the wavelength of light reflection in liquid crystal (LC) cells, a series of novel chiral compounds and azobenzene derivatives were synthesized. The liquid crystalline phases of the compounds were identified using small angle X-ray diffraction, differential scanning calorimetry and polarizing optical microscopy. Cholesteric LC cells with various synthesized chiral dopants which selectively reflect visible light were first prepared, the photochemical switching behaviour of colours was then investigated, with special reference to the change in transmittance in cholesteric LC cells containing an azobenzene derivative as a photoisomerizable guest molecule. Reversible isomerization of azobenzene molecules occurred in the cholesteric systems, resulting in a depression of TChI and a shift of the selectively reflected wavelength. We discuss the photochemically driven change in the helical pitch of the cholesteric LCs with respect to structural effects involving the chiral moieties. Molecular interactions caused by the added dopants, reliability and stability of the photoisomerization, and UV irradiation effects on the cholesteric LC cells were also investigated. A real image was recorded through a mask on a cholesteric LC cell fabricated in this investigation. 相似文献
125.
126.
An improved bound for prime solutions of some ternary equations 总被引:1,自引:0,他引:1
Ming-Chit Liu 《Mathematische Zeitschrift》1987,194(4):573-583
127.
The microstructure evolution of decagonal quasicrystals in Al72Ni12Co16 alloy was investigated by the electromagnetic melting and cyclic superheating method. Single-phase decagonal quasicrystals have been obtained when the undercoolings were larger than 60 K. The decagonal quasicrystals formed at various undercoolings show different microstructural morphologies. Furthermore, grain refinement was found near the undercooling of 120 K. Based on current thermodynamic and dendrite growth theories, a dimensionless superheating parameter was adopted to explain the effect of processing conditions on the microstructure of Al72Ni12Co16 alloy. The result indicate that the fine equiaxied microstructure of decagonal quasicrystal (D-phase) formed near on undercooling of 120 K originates from the break-up of dendrites. 相似文献
128.
129.
Jiguo Yu Qiuju Bian Guizhen Liu Na Wang 《Journal of Applied Mathematics and Computing》2007,25(1-2):283-291
A simple graphG is said to be fractionaln-factor-critical if after deleting anyn vertices the remaining subgraph still has a fractional perfect matching. For fractionaln-factor-criticality, in this paper, one necessary and sufficient condition, and three sufficient conditions related to maximum matching, complete closure are given. 相似文献
130.
The universal condition for the formation of omnidirectional band gaps (OBG) in photonic crystal (PC) was derived with consideration
of permeability of the materials. And it was found that there are four kinds of PCs: one of them has no OBG, and one always
possesses OBG. For the other two kinds of PCs, there are OBG for only TM or TE waves respectively. Moreover, in all PCs, the
OBG can be broadened by decreasing the refractive index of the ambient medium or/and increasing the contrast between the wave
impedances of the component materials of the PC.
PACS 42.70.Qs; 71.20.Tx 相似文献