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基于修正分数Poynting-Thomson模型的高压XLPE海缆绝缘评估
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作者 张涛 时光蕤 +2 位作者 张楠 杜安琪 吴倩 《电机与控制学报》 EI CSCD 北大核心 2024年第4期61-71,共11页
为利用频域介电谱准确评估高压交联聚乙烯(XLPE)海缆的绝缘状态,建立考虑直流电导率的修正分数Poynting-Thomson模型(分数P-T模型)以解析高压XLPE海缆的介电特性。首先,通过加速老化试验制备不同老化程度的高压XLPE海缆试样,并测得各组... 为利用频域介电谱准确评估高压交联聚乙烯(XLPE)海缆的绝缘状态,建立考虑直流电导率的修正分数Poynting-Thomson模型(分数P-T模型)以解析高压XLPE海缆的介电特性。首先,通过加速老化试验制备不同老化程度的高压XLPE海缆试样,并测得各组老化试样的力学、理化和介电数据。然后,应用修正分数P-T模型对实测介电曲线进行拟合,对比修正前后分数P-T模型表征实测介电曲线的效果。最后,通过仿真探究模型参数对介电曲线的影响规律,构建模型参数与绝缘程度之间的联系,将提出的老化特征参数与断裂伸长率(EAB)进行量化研究。研究结果表明,修正分数P-T模型能够准确拟合出不同老化程度高压XLPE海缆试样的介电曲线,提出的老化特征参数α、ε_(a)、ε_(b)和σ_(dc)可实现对高压XLPE海缆绝缘状态的量化评估。 展开更多
关键词 高压交联聚乙烯海缆 热老化 频域介电谱 分数Poynting-Thomson模型 老化特征参数 老化评估
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Power and Cross-Spectra for the Turbulent Atmospheric Motion and Transports in the Domain of Wave Number Frequency Space: Theoretical Aspects
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作者 M. Y. Totagi 《Advances in Atmospheric Sciences》 SCIE CAS CSCD 1994年第4期491-498,共8页
The study of large-scale atmospheric turbulence and transport processes is of vital importance in the general circulation of the atmosphere. The governing equations of the power and cross-spectra for the atmospheric m... The study of large-scale atmospheric turbulence and transport processes is of vital importance in the general circulation of the atmosphere. The governing equations of the power and cross-spectra for the atmospheric motion and transports in the domain of wave number frequency space have been derived. The contributions of the nonlinear interactions of the atmospheric waves in velocity and temperature fields to the conversion of kinetic and potential energies and to the meridional transports of angular momentum and sensible heat in the atmosphere have been discussed. 展开更多
关键词 spectral analysis Fourier transform Power and cross-spectra Atmospheric turbulence Wave number frequency space Kinetic and potential energies Transports of angular momentum and sensible heat
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Higher Order Moment Spectra Time-Frequency Analysis of the Geophysical Signal 被引量:1
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作者 Liu Xiang hong, Zhao Zheng yu , Xie Shu guo, Ni Bin\|bin School of Electronic Information, Wuhan University, Wuhan 430072, China 《Wuhan University Journal of Natural Sciences》 EI CAS 2001年第4期801-806,共6页
On the basis of an introduction of the Wigner Higher-Order spectra (WHOS) and a general class of time-frequency higher-order moment spectra, the geophysical signal was analyzed using the higher order time-frequency di... On the basis of an introduction of the Wigner Higher-Order spectra (WHOS) and a general class of time-frequency higher-order moment spectra, the geophysical signal was analyzed using the higher order time-frequency distributions (TFD). Simulation results obtained in this paper show that the higher-order TFD (Wigner Bispectrum, Wigner Trispectrum and Choi-Williams Trispectrum) have much better Time-Frequency Concentration than the second-order TFD, and the reduced interference higher-order TFD such as CWT can effectively reduce the cross-term in multicomponent signals and simultaneously obtain high time-frequency concentration. 展开更多
关键词 non stationary Wigner high order spectra time frequency higher order moment spectra cross term attenuation
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High Resolution Spectroscopy of Halo Stars in the Near UV and Blue Region I. Spectra in the Wavelength Region 3550-5000 A
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作者 V. G. Klochkova Gang Zhao +1 位作者 S. V. Ermakov V. E. Panchuk 《Chinese Journal of Astronomy and Astrophysics》 CSCD 2006年第5期579-587,共9页
An atlas of high resolution (R = 60 000) CCD-spectra in the wavelength range 3500-5000A is presented for four objects in metallicity range -3.0 〈 [Fe/H] 〈 -0.6, temperature range 4750 〈 Teff 〈 5900K, and surface... An atlas of high resolution (R = 60 000) CCD-spectra in the wavelength range 3500-5000A is presented for four objects in metallicity range -3.0 〈 [Fe/H] 〈 -0.6, temperature range 4750 〈 Teff 〈 5900K, and surface gravity range 1.6 〈 Igg 〈 5.0. We describe the calibration of the stellar atmospheric parameters using Alonso's formula based on the method of infrared flux and outline the determination of the abundances of a total number of 25 chemical elements. An analysis of the abundance determination errors for different chemical elements is carried out, and a method is provided for the observations and reduction of spectral material. Properties of the method of producing an atlas of spectra and line identifications are described. 展开更多
关键词 STARS halo stars - stars G K-type - stars spectra - stars UV-spectra
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Crystal and Molecular Structure, and Spectral Characteristics of Sodium 3,5-Bis(Hydroxyimino)-1-Methyl-2,4,6-Trioxocyclohexanide
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作者 Olga Kovalchukova Nguyen Dinh Do +6 位作者 Adam Stash Vitaly Bel’sky Paul Strashnov Andrew Alafinov Oleg Volyansky Svetlana Strashnova Konstantin Kobrakov 《Crystal Structure Theory and Applications》 2012年第3期46-51,共6页
Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has bee... Sodium 3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanide C7H5N2NaO5 (I) has been isolated as the only product of the reaction of nitrosation of methylphloroglucinol. The structure of the titled compound has been determined from single crystal X-ray diffraction data. The hydrated C7H5N2NaO52.5H2O crystallizes in the monoclinic space group C2/c, with a(?) 16.408(3);b(?) 12.446(3);c(?) 13.716(3);(o) 126.34(3). The planar organic anion exists in a triketo-dihydroxyimino form with the C–O and C–N distances from 1.220(2) to 1.271(2)?? and from 1.292(2) to 1.293?? respectively. In the IR spectrum of I, the sharp absorption band occurred at 1681 cm-1 due to C=O stretching indicating the strong H-interactions. The correlations of theoretical (DFT-B3LYP/aug-cc-pVDZ) and experimental UV-vis absorption spectra in neutral and alkaline ethanolic solutions showed the existence of hydroxyimino-nitroso tautomerism while ionization of I. 展开更多
关键词 SODIUM 3 5-Bis(Hydroxyimino)-1-Methyl-2 4 6-Trioxocyclohexanide CRYSTAL Structure IR spectra Electronic Absorption spectra Quantum Chemical Modeling
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Variance Reduction Technique for Estimating Value-at-Risk based on the Cross - Entropy
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作者 Mykhailo Pupashenko 《Journal of Mathematics and System Science》 2014年第1期37-48,共12页
Value-at-Risk (VaR) estimation via Monte Carlo (MC) simulation is studied here. The variance reduction technique is proposed in order to speed up MC algorithm. The algorithm for estimating the probability of high ... Value-at-Risk (VaR) estimation via Monte Carlo (MC) simulation is studied here. The variance reduction technique is proposed in order to speed up MC algorithm. The algorithm for estimating the probability of high portfolio losses (more general risk measure) based on the Cross - Entropy importance sampling is developed. This algorithm can easily be applied in any light- or heavy-tailed case without an extra adaptation. Besides, it does not loose in the performance in comparison to other known methods. A numerical study in both cases is performed and the variance reduction rate is compared with other known methods. The problem of VaR estimation using procedures for estimating the probability of high portfolio losses is also discussed. 展开更多
关键词 VALUE-AT-RISK Monte Carlo simulation cross - Entropy method variance reduction importance sampling stratifiedsampling.
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First assessment of Noise-Equivalent Sigma-Zero in GF3-02 TOPSAR mode with sea surface wind speed retrieval
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作者 Junxin Yang Lihua Zhong +3 位作者 Xinzhe Yuan Xiaochen Wang Bing Han Yuxin Hu 《Acta Oceanologica Sinica》 SCIE CAS CSCD 2023年第10期84-96,共13页
Gaofen-3-02(GF3-02)is the first C-band synthetic aperture radar(SAR)satellite with terrain observation with progressive scans of SAR(TOPSAR)imaging mode in China,which plays an essential role in marine environment mon... Gaofen-3-02(GF3-02)is the first C-band synthetic aperture radar(SAR)satellite with terrain observation with progressive scans of SAR(TOPSAR)imaging mode in China,which plays an essential role in marine environment monitoring.Given the weak scattering characteristics of the ocean,the system thermal noise superimposed on SAR images has significant interference,especially in cross-polarization channels.Noise-Equivalent Sigma-Zero(NESZ)is a measure of the sensitivity of the radar to areas of low backscatter.The NESZ is defined to be the scattering cross-section coefficient of an area which contributes a mean level in the image equal to the signal-independent additive noise level.For TOPSAR,NESZ exhibits the shape of the SAR scanning gain curve in the azimuth and the shape of the antenna pattern in the range.Therefore,the accurate measurement of NESZ plays a vital role in the application of spaceborne SAR sea surface cross-polarization data.This paper proposes a theoretical calculation method for the NESZ curve in GF3-02 TOPSAR mode based on SAR noise inner calibration data and the imaging algorithm.A method for correcting the error existing in the theoretical curve of NESZ is also proposed according to the relationship between sea surface backscattering and wind speed and the same characteristics of target scattering in the overlapping area of adjacent sub-swaths.According to assessment with wide-swath TOPSAR cross-polarization data,the GF3-02 TOPSAR mode has a very low thermal noise level,which is better than−33 dB at the edge of each beam,and controlled below−38 dB at the center of the beam.The two-dimensional reference curves of the NESZ of each beam are provided to the GF3-02 TOPSAR users.After discussing the relationship between normalized radar cross section(NRCS)and wind speed,we provide a formula for NRCS related to wind speed and radar incidence angle.Compared with the NRCS derived from this formula and the NESZ-subtracted NRCS of SAR images,the bias is−0.0048 dB,the Root Mean Square Error is 1.671 dB and the correlation coefficient is 0.939. 展开更多
关键词 GF3-02 TOPSAR Noise-Equivalent Sigma-Zero(NESZ) cross-POLARIZATION normalized radar cross section(NRCS) sea surface wind
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Ho^(3+)掺杂GeO_2-Ga_2O_3-Li_2O-BaO-La_2O_3玻璃的光谱和增益特性的计算 被引量:1
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作者 林琼斐 夏海平 +3 位作者 王金浩 张约品 章践立 贺赛龙 《光子学报》 EI CAS CSCD 北大核心 2008年第11期2269-2273,共5页
用高温熔融法制备了不同Ho3+浓度掺杂的65GeO2-12Ga2O3-8Li2O-10BaO-5La2O3-χHo2O3锗酸盐玻璃.从吸收光谱出发,应用Judd-Ofelt理论,获得了Ho3+离子的跃迁强度参量(Ω2,Ω4,Ω6),并由此计算了Ho3+离子的自发辐射跃迁几率A,荧光分支比β... 用高温熔融法制备了不同Ho3+浓度掺杂的65GeO2-12Ga2O3-8Li2O-10BaO-5La2O3-χHo2O3锗酸盐玻璃.从吸收光谱出发,应用Judd-Ofelt理论,获得了Ho3+离子的跃迁强度参量(Ω2,Ω4,Ω6),并由此计算了Ho3+离子的自发辐射跃迁几率A,荧光分支比β,辐射能级寿命τ等光谱参量.根据McCumber理论,计算了Ho3+离子能级5I8→5I7(2.0μm)跃迁的吸收截面和受激发射截面,同时也获得了相应的反映粒子数反转的增益截面光谱.钬掺杂的锗酸盐玻璃,其增益截面的最大值比所报道的氟锆铝酸盐玻璃大.结果表明,Ho3+掺杂的锗酸盐玻璃在2.0μm附近波段的中红外激光器中将有一定的应用前景. 展开更多
关键词 光学材料 掺钬锗酸盐玻璃 吸收光谱 增益截面
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水介质中Al_2O_3-C复合微粒子的光学截面及红外发射率光谱的计算 被引量:7
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作者 田贵才 《吉林大学自然科学学报》 CSCD 北大核心 2001年第2期69-71,共3页
利用微粒子的 Mie散射理论 ,计算处于水介质中的 Al2 O3- C复合微粒子的光学截面及红外发射率光谱 ,并与以空气为介质的结论进行比较 .
关键词 复合微粒子 光学截面 红外发射率光谱 水介质 氧化铝- MIE散射理论 吸收系数
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用高碘酸钠氧化法制备多管藻R-藻红蛋白和钝顶螺旋藻C-藻蓝蛋白的共价交联物 被引量:1
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作者 马圣媛 王广策 曾呈奎 《海洋科学》 CAS CSCD 北大核心 2003年第8期52-55,共4页
从海洋红藻多管藻(Polysiphonia urceolata)和蓝藻钝顶螺旋藻(Spirulina platensis)中分别纯化了R-藻红蛋白和C-藻蓝蛋白,然后用高碘酸钠氧化法将二者共价连接。交联反应液经Sephadex G-200凝胶过滤纯化共价交联物。光谱分析表明,共价... 从海洋红藻多管藻(Polysiphonia urceolata)和蓝藻钝顶螺旋藻(Spirulina platensis)中分别纯化了R-藻红蛋白和C-藻蓝蛋白,然后用高碘酸钠氧化法将二者共价连接。交联反应液经Sephadex G-200凝胶过滤纯化共价交联物。光谱分析表明,共价交联体内部存在着从R-藻红蛋白到G-藻蓝蛋白的能量传递。 展开更多
关键词 高碘酸钠氧化法 多管藻 R-藻红蛋白 钝顶螺旋藻 C-藻蓝蛋白 共价交联物 光谱分析
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Ni-Cr-Al三元复合柱交联蒙脱土催化剂表面酸的红外光谱测定 被引量:2
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作者 李云 陈尔霆 聂英龙 《沈阳化工学院学报》 2002年第4期250-253,共4页
 应用吡啶吸脱附红外光谱法研究Ni Cr Al CLM三元交联蒙脱土催化剂的表面酸性,并用偏三甲苯的转化作为探针反应,比较催化剂中Ni/Cr比的改变对偏三甲苯的转化的影响,提出Ni2+及Cr3+对改变催化剂孔径结构及表面酸性的协同效应.
关键词 表面酸性 Ni-Cr-Al三元复合柱 交联蒙脱土 催化剂 表面酸 红外光谱 测定
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1-(N-苄氧羰基-氨基)-烷基膦酸单酯的正离子电喷雾电离多级质谱特征碎裂
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作者 麻远 刘伟 +1 位作者 陈益 赵玉芬 《分析测试学报》 CAS CSCD 北大核心 2004年第z1期142-143,共2页
  作为一类重要的酶抑制剂,膦酸酯可被认为是酶的过渡态类似物.由于它不易被水解因而常被用作酶的抑制剂,或者作为具有酰胺或酯酶活性的催化抗体.鉴于其特殊的生物活性,目前已经报道了很多此类物质的合成方法[1~3].……
关键词 Electrospray ionization mass spectra 1- (N-benzyloxycarbonyl(Cbz) amino) alkylphosphonate monoester
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Pr_xLa_(1-x)P_5O_(15)晶体的荧光动力学研究
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作者 张思远 《人工晶体学报》 EI CAS CSCD 1989年第3期209-212,共4页
本文利用 Pr^(3+)离子在 Pr_xLa_(1-x)P_5O_(14)晶体中的光谱性质和能级,在考虑~3P_o-~1D_2和~3H_4-~3H_6,~1D_2-~1D_4和~3H_4-~3F_4两个能级对交叉弛豫的情况下,详细研究了 Pr^(3+)离子的荧光动力学过程,给出了~3P_o,~1D_2和~1G_4能级... 本文利用 Pr^(3+)离子在 Pr_xLa_(1-x)P_5O_(14)晶体中的光谱性质和能级,在考虑~3P_o-~1D_2和~3H_4-~3H_6,~1D_2-~1D_4和~3H_4-~3F_4两个能级对交叉弛豫的情况下,详细研究了 Pr^(3+)离子的荧光动力学过程,给出了~3P_o,~1D_2和~1G_4能级的荧光发射规律。 展开更多
关键词 稀大磷酸盐 晶体 荧光动力学
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原子轨道强耦合方法研究He^(2+)-H^-碰撞的电荷转移过程
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作者 闫世杰 刘玲 王建国 《计算物理》 EI CSCD 北大核心 2009年第2期254-260,共7页
应用双中心原子轨道强耦合方法研究He2+-H-碰撞的单次电荷转移过程.计算中,对入射粒子He2+,包含n=1~7的所有束缚态,计算的能量本征值与NIST标准数据在百分之几的精度内符合很好;对靶H-,包括一个束缚态1s和五个连续态ns(n=2~6),束缚态能... 应用双中心原子轨道强耦合方法研究He2+-H-碰撞的单次电荷转移过程.计算中,对入射粒子He2+,包含n=1~7的所有束缚态,计算的能量本征值与NIST标准数据在百分之几的精度内符合很好;对靶H-,包括一个束缚态1s和五个连续态ns(n=2~6),束缚态能量与他人理论结果一致.在4~400 keV的入射粒子能量范围,计算单电子俘获过程的总截面及到各个壳层上的态选择截面.发现在较低的入射粒子能量,电子主要俘获到He+离子主量子数n=3~5的壳层,高能区俘获到n=2的壳层为主;对同一主量子数n,在低能区俘获到高角动量态(l=n-1,n-2)的电荷转移截面相对较大,在高能区主要俘获到l=1的p壳层.同时还计算入射粒子能量分别为4 keV和400 keV时,电子俘获到激发态辐射退激发产生的电荷转移发射光谱,并发现cascade效应的影响很大. 展开更多
关键词 电荷转移截面 原子轨道强耦合方法 电荷转移发射光谱
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A STUDY ON THE CHARACTERISTICS AND EFFECT OF THE LOW-FREQUENCY OSCILLATION OF THE ATMOSPHERIC HEAT SOURCE OVER THE EASTERN TIBETAN PLATEAU 被引量:2
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作者 彭玉萍 何金海 +1 位作者 陈隆勋 张博 《Journal of Tropical Meteorology》 SCIE 2014年第1期17-25,共9页
There has been a lot of discussion about the atmospheric heat source over the Tibetan Plateau(TP)and the low-frequency oscillation of atmospheric circulation.However,the research on low-frequency oscillation of heat s... There has been a lot of discussion about the atmospheric heat source over the Tibetan Plateau(TP)and the low-frequency oscillation of atmospheric circulation.However,the research on low-frequency oscillation of heat source over TP and its impact on atmospheric circulation are not fully carried out.By using the vertically integrated apparent heat source which is calculated by the derivation method,main oscillation periods and propagation features of the summer apparent heat source over the eastern TP(Q1ETP)are diagnosed and analyzed from 1981 to 2000.The results are as follows:(1)Summer Q1ETP has two significant oscillation periods:one is 10-20d(BWO,Quasi-Biweekly Oscillation)and the other is 30-60d(LFO,Low-frequency Oscillation).(2)A significant correlation is found between Q1ETP and rainfall over the eastern TP in 1985 and 1992,showing that the low-frequency oscillation of heat source is likely to be stimulated by oscillation of latent heat.(3)The oscillation of heat source on the plateau mainly generates locally but sometimes originates from elsewhere.The BWO of Q1ETP mainly exhibits stationary wave,sometimes moves out(mainly eastward),and has a close relationship with the BWO from the Bay of Bengal.Showing the same characteristics as BWO,the LFO mainly shows local oscillation,occasionally propagates(mainly westward),and connects with the LFO from East China.In summary,more attention should be paid to the study on BWO of Q1ETP. 展开更多
关键词 Qinghai-Tibet Plateau atmospheric heat sources low-frequency oscillations wavelet analysis cross spectra
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Synthesis, Crystal Structure and DNA-Binding Property of a Mn(Ⅱ) Complex Based on 5-(Tri-fluoromethyl)pyridine-2-carboxylic Acid 被引量:4
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作者 WANG Jia-Kai LI Bing +2 位作者 WU Huan-Ping TIAN Xiao-Yan MA Xiao-Xia 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2019年第8期1349-1355,共7页
A new complex Mn(Htpc)2(H2O)2(1, Htpc = 5-(trifluoromethyl)pyridine-2-carboxylic acid) has been synthesized and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. 1 belongs to triclinic ... A new complex Mn(Htpc)2(H2O)2(1, Htpc = 5-(trifluoromethyl)pyridine-2-carboxylic acid) has been synthesized and characterized by elemental analysis, IR, TG and single-crystal X-ray diffraction. 1 belongs to triclinic system, space group P■ with a = 5.0885(10), b = 6.5574(13), c = 14.016(3) ?, β = 90.67(3)o, V = 436.34(17) ?3, Z = 1, Dc = 1.793 g·cm-3, μ = 0.855 mm-1, Mr = 471.18, F(000) = 235, the final R = 0.0454 and wR = 0.1134 for 1998 observed reflections with I > 2σ(I). The Mn(Ⅱ) ion is coordinated by two N and two O atoms from two Htpc as well as two O atoms from two coordinated water molecules, forming a 0D motif with distorted octahedral coordinate geometry. The adjacent 0D units are linked into 1D chains through hydrogen bond O(1W)–H(1 WB)···O(2), and via the O(1 W)–H(1 WA)···O(1) hydrogen bond the neighboring 1D chains are connected into a 2D supramolecular layer. Moreover, the interactions between the ligand and its complex with CT-DNA were studied by EtBr fluorescence probe, which suggested that these compounds bind to CT-DNA through an intercalation mode. The binding constants were 0.41 and 0.64 for Htpc and complex 1, respectively. It indicates that the interaction between complex 1 and CT-DNA is stronger than Htpc. 展开更多
关键词 5-(trifluoromethyl)pyridine-2-carboxylic acid crystal structure DNA fluorescence spectra
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NMR Parameters and Vibrational Investigation of 2-Dicyanovinyl-5-(4-ethoxyphenyl) thiophene by ab initio HF and DFT Calculations 被引量:1
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作者 张瑞州 李小红 张现周 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2012年第10期1395-1408,共14页
Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4- ethoxyphenyl)thiophene (C16Hj2N2OS) are calculated at the HF/6-31++G(d,p) and B3LYP/6- 311 ++G(d,p) levels. Mulliken charges in... Optimized geometry and harmonic vibrational frequency of 2-dicyanovinyl-5-(4- ethoxyphenyl)thiophene (C16Hj2N2OS) are calculated at the HF/6-31++G(d,p) and B3LYP/6- 311 ++G(d,p) levels. Mulliken charges in the ground state are also calculated. The research shows the presence of intermolecular interaction in the title compound. The scaled harmonic vibrational frequencies have been compared with experimental FT-IR spectra. A detailed interpretation of the infrared spectra of the title compound is reported. The theoretical spectrograms for IR spectra of the title compound have been constructed, The isotropic chemical shift computed by 13C and 1H NMR analyses also shows good agreement with the experimental observations. 展开更多
关键词 2-dicyanovinyl-5-(4-ethoxyphenyl)thiophene vibrational spectra
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High-speed broadband data acquisition system based on FPGA 被引量:2
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作者 刘军智 《Journal of Measurement Science and Instrumentation》 CAS 2013年第3期223-227,共5页
A field-programmable gate array(FPGA)based high-speed broadband data acquisition system is designed.The system has a dual channel simultaneous acquisition function.The maximum sampling rate is 500 MSa/s and bandwidth ... A field-programmable gate array(FPGA)based high-speed broadband data acquisition system is designed.The system has a dual channel simultaneous acquisition function.The maximum sampling rate is 500 MSa/s and bandwidth is200 MHz,which solves the large bandwidth,high-speed signal acquisition and processing problems.At present,the data acquisition system is successfully used in broadband receiver test systems. 展开更多
关键词 high-speed data acquisition FPGA WIDEBAND cross collection data combinationCLC number:TP274+.2 Document code:AArticle ID:1674-8042(2013)03-0223-05
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Structural and Vibrational Study of 2-(Quinolin-8-yloxy)-Acetic Acid based on FT-IR-Raman Spectroscopy and DFT Calculations 被引量:1
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作者 Gerardo R. Arganaraz Elida Romano +1 位作者 Juan Zinczuk Silvia A. Brandan 《Journal of Chemistry and Chemical Engineering》 2011年第8期747-758,共12页
We have prepared the 2-(quinolin-8-yloxy)-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory (DFT) method, together with the 6-31G^* and 6-311... We have prepared the 2-(quinolin-8-yloxy)-acetic acid and characterized it by infrared and Raman spectroscopies in the solid phase. The Density Functional Theory (DFT) method, together with the 6-31G^* and 6-311++ G^** basis sets, show that three stable molecules, for the anhydrous and monohydrated compounds were theoretically determined in the gas phase, and that probably the two more stable conformations are present in the solid phase of the monohydrated compound. The harmonic vibrational wavenumbers for the optimized geometries were calculated at B3LYP/6-31G^*and B3LYP/6-311++G^** levels. For a complete assignment of all the observed bands in the vibrational spectra the DFT calculations were combined with Pulay's scaled quantum mechanical force field (SQMFF) methodology in order to fit the theoretical Wavenumber values to the experimental ones. The characteristics of the electronic delocalization of all structures of both forms were performed by using natural bond orbital (NBO), while the corresponding topological properties of electronic charge density are analysed by employing Bader's atoms in molecules theory (AIM). 展开更多
关键词 2-(Quinolin-8-yloxy)-acetic acid vibrational spectra molecular structure force field DFT calculations
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Photodetachment of H^- in a Static Electric Field near a Surface
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作者 杨光参 刘勇 池贤兴 《Chinese Physics Letters》 SCIE CAS CSCD 2005年第9期2233-2236,共4页
The photodetachment of H^- in a static electric field near a surface is investigated based on the closed orbit theory. It is found the distance between the ion and the surface modulates the cross section of photodetac... The photodetachment of H^- in a static electric field near a surface is investigated based on the closed orbit theory. It is found the distance between the ion and the surface modulates the cross section of photodetachment. For an elastic surface perpendicular to electric field, the detachment spectrum displays a staircase structure, in contrast with the smooth oscillation when only the electric field exists. 展开更多
关键词 CLOSED CLASSICAL ORBITS cross-SECTION MAGNETIC-FIELDS QUANTUM spectra ATOMS IONIZATION LASER
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