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周忠源 《原子与分子物理学报》2020,37(6):845-857
基于自旋相关局域Hartree-Fock (SLHF)势函数,本文提出了一种计算双原子分子激发态势能的密度泛函理论(DFT)方法,并将该方法应用于和的激发态势能曲线的计算。在只考虑交换能的情况下,本文的DFT计算结果与文献中精确方法和Hartree-Fock (HF)方法的结果符合的非常好,说明采用SLHF势函数作为交换势的DFT方法是一个很好的计算激发态势能的方法。本文还计算和探讨了电子的关联势函数和关联能,发现传统的近似方法在较大核间距的情况下大大低估了电子的关联能. 相似文献
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Hydrogen Passivation Effect on Enhanced Luminescence from Nanocrystalline Si/SiO2 Multilayers 下载免费PDF全文
Nanocrystalline Si/SiO2 multilayers are prepared by thermally annealing amorphous Si/SiO2 stacked structures. The photoluminescence intensity is obviously enhanced after hydrogen passivation at various temperatures. It is suggested that the hydrogen trapping and detrapping processes at different temperatures strongly influence the passivation effect. Direct experimental evidence is given by electron spin resonance spectra that hydrogen effectively reduces the nonradiative defect states existing in the Si nanocrystas/SiO2 system which enhances the radiative recombination probability. The luminescence characteristic shows its stability after hydrogen passivation even after aging eight months. 相似文献
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Based on the multi-coincidence measurement, the time resolution of three liquid scintillation detectors (BC501A) were determined strictly by solving the coincidence equations, where the influence from electronics estimated by self coincidence measurement as well as the background had been considered. The result of this work agreed well with the result that was deduced from the traditional method, and it will be helpful to analyze the energy resolution of neutron time of flight spectra measured by using such detectors at CIAE (China Institute of Atomic Energy). 相似文献
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(R)-乙基-2-吡啶亚砜与(4R,5R)-二(羟基-二苯基-甲基)-2,2-二甲基-1,3-二氧戊环(TAD-DOL)可以形成物质的量比为1∶1的手性包结晶体,X射线衍射分析确定该晶体属单钭晶系,P21空间群,a=0.9701(2)nm,b=0.9953(2)nm,c=1.7392(2)nm;β=92.079°(14),V=1.6781(5)nm3,Z=2,Dc=1.230g/cm3,分子式C38H39NO5S,Mr=621.76,最终偏离因子R=0.0351,RW2=0.0772,Flack值为0.1(2).结构分析表明,主客体存在分子间氢键.光学纯的TADDOL与消旋的乙基吡啶亚砜(1)作用时,TADDOL对1具有很好的手性识别能力,选择性地与1的一个对映体形成氢键,长成晶体.参照晶体结构确定了1的两个对映体的绝对构型 相似文献
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Ethyl (Z)-α-formylamino-β-arylacrylates were obtained in good yields by the condensation of ethyl N, N-diformylamino acetate and aromatic aldehydes in the presence of sodium ethoxide in ethanol. The structure of ethyl α-formylaminocinnamate was characterized by single crystal X-ray diffraction measurement. 相似文献
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通过溶剂热合成方法,以吡啶-2-甲醛肟(HPycox)和Ti(OiPr)4合成了双核钛配合物[Ti2(μ2-O)(Pycox)2(OiPr)4] (1)。通过结构分析,分别使用二苯基膦酸和苯基膦酸对其进行结构调控,成功制备了三核钛配合物[Ti3(μ2-O)2(Pycox)2(Ph2PO2)2(OiPr)4] (2)和六核钛配合物[Ti6(μ2-O)2(μ3-O)2(Pycox)2(PhPO3)4(OiPr)6]·2CH3CN (3)。配合物1~3的光学带隙分别为2.89、3.00和2.87 eV,其中配合物2的光电流密度可达0.1 μA·cm-2。 相似文献
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Yang J Qu Z Xiao YL Qiu GF Zhang T Wu ZY He XR Hu XM 《Natural product research》2011,25(17):1635-1640
The composition and in vitro antioxidant activities of the essential oil and methanol extract of the aerial parts of Viola tianshanica were evaluated in this research. GC-MS analysis of the essential oil resulted in the identification of 15 constituents, representing 89.67% of the oil. The major compounds detected in the essential oil were dibutyl phthalate (15.19%), hexadecanoate methyl (8.65%), n-hexadecanoic acid (3.07%) and 2,3-pentanedione (2.62%). Essential oil and methanol extract were tested for their antioxidant activities using 1,1-diphenyl-2-picryl-hydrazyl free radical scavenging and β-carotene linoleic acid assay. In addition, the total phenol of essential oil, polar subfraction and non-polar subfraction were determined. 相似文献
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Xue Y Liu JQ Zheng KW Kan ZY Hao YH Tan Z 《Angewandte Chemie (International ed. in English)》2011,50(35):8046-8050
A matter of speed: When allowed to fold in a K(+) /poly(ethylene glycol) solution, the guanine?(G)-rich strand of vertebrate telomere DNA forms a parallel/antiparallel G-quadruplex, which is a (3+1) hybrid, within microseconds before slowly transforming into the parallel one within hours. Thus, the conformation that a G-quadruplex initially adopts under physiological conditions may not be the one it adopts at the equilibrium state. 相似文献