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Theoretical study on the reaction mechanism of(CH_3._3.O+CO

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Science china chemistry 2005年第1期48卷 18-24页

作者： ZHAO Hongmei1,2.3. SUN Chengke1,4, ZHANG Rongchang3. XI Hongmin3.& LI Zonghe1 1. Department of chemistry, beijing Normal University, beijing 100875, china 2. The Laboratory of Molecular Reaction Dynamics, institute of chemistry, chinese academy of Sciences, beijing 100080, china 3. Department of chemistry, Beihua University, Jilin 13.0}13. china 4. Department of chemistry, Qujing Normal University, Yunnan 655000, china 1. Department of chemistry Beijing Normal University 100875 Beijing China 2. The Laboratory of Molecular Reaction Dynamics Institute of Chemistry Chinese Academy of Sciences 100080 Beijing China 3. Department of chemistry Beihua University 132013 Jilin China 4. Department of chemistry Qujing Normal University 655000 Yunnan China

The reaction mechanism of (CH3.3.O with CO has been theoretically investigated using density-functional theory (DFT) calculations at B3.YP/6-3.G* level. In order to get more reliable energy values the single-point energy is evaluated at CCSD (T)/6-3.++G** level. The results show that the reaction is multi-channel and the reaction of (CH3.3.O radical with CO mostly produces (CH3.3. + CO2. The reaction could play a role in eliminating air pollution.

关键词： DFT, B3.YP, (CH3.3.O, radical.

SYNTHESIS OF NOVEL SOLUBLE AROMATIC POLYPYROMELLITIMIDE CONTAINING ORDERED 1,2.4-TRIAZINE IN THE MAIN CHAIN

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chinese Journal of Polymer Science 2002年第3期20卷 219-224页

作者： Xiao-bing Yi Guo-shi Wu Feng-cai Lu Department of chemistry Tsinghua University, beijing 100084 {2. {3. of chemistry chinese academy of Sciences, beijing 100080, {2. Tsing Hua Univ Dept Chem Beijing 100084 Peoples R China chinese Acad Sci Inst Chem Beijing 100080 Peoples R China

A new heat-resistant, soluble polymer, poly(phenyl-1,2.4-triazine imide), has been prepared via a two-step method of polycondensation of N,N'-bis(4-benzil)pyromellitimide and terephthalamidrazone in cresol, followed by curing at higher temperature. The rigid 1,2.4-triazine group increases the solubility of the polyimide so that the polymer is soluble in cresol, N-methyl-2.pyrrolidone (NMP), trifluoroacetic acid and concentrated sulfuric acid, etc. Thermogravimetric analysis (TGA) indicates that this novel polyimide has good thermal stability with a high decomposition temperature of 447degreesC in air and of 42. degreesC in N-2. It has a tensile strength of 107.4 MI'a with an elongation at break of around 7.6%.

关键词： polyimides N,N '-bis(4-benzil)pyromellitimide rigid-rod group 1,2.4-triazine

N DIMENSIONAL FINITE WAVELET FILTERS

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Journal of Computational Mathematics 2003年第5期21卷 595-602页

作者： Si-long Peng (NADEC, institute of Automation, chinese {2. of Sciences, {3., china) NADEC Institute of Automation Chinese Academy of Sciences 北京 100080

In this paper, a large class of n dimensional orthogonal and biorthognal wavelet filters (lowpass and highpass) are presented in explicit expression. We also characterize orthogonal filters with linear phase in this c... 详细信息

关键词： n Dimension Linear phase Wavelet filters.

Formation of Ultrafine Metal Particles and Metal Oxide Precursor on Anodized Al by Electrolysis Deposition

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Journal of Materials Science & Technology 2000年第1期16卷 50-54页

作者： Lingchuan LI (institute of Chemical Metallurgy, chinese {2. of Sciences, {3., china) institute of Chemical Metallurgy Chinese Academy of Sciences Beijing 100080 China

Nickel was deposited by ac electrolysis deposition in the pores of the porous oxide film of Al produced by anodizing in phosphoric acid. Ultrafine rod-shaped Ni particles were formed in the pores. At the same time a film of Ni oxide precursor was developed on the surface of the porous oxide film. The Ni particles and the Ni oxide precursor were examined by SEM, TEM and X-ray diffraction. The thickness of the barrier layer of the porous oxide film was thin and it attributed to the formation of the metal particles, while the formation of the oxide precursor was associated with the surface pits which were developed in the pretreatment of Al.

关键词： Al Formation of Ultrafine Metal Particles and Metal Oxide Precursor on Anodized Al by Electrolysis Deposition

COPOLYMERIZATION OF ETHYLENE AND PROPYLENE WITH (CpCH_2.H_2.H=CH_2._2.Cl_2.M=Zr,Hf)AND Cp_2.rCl_2.CATALYSTS

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chinese Journal of Polymer Science 2000年第2期18卷 169-175页

作者： Hui Yao Shi-jing Xiao institute of chemistry, {2. {3. of Sciences, beijing 100080, china chinese Acad Sci Inst Chem Beijing 100080 Peoples R China

(CpCH_2.H_2.H = CH_2._2.Cl_2.M=Zr, Hf)/MAO and Cp_2.rCl_2.MAO (Cp=cyclopentadienyl; MAO=methylaluminoxane) catalyst systems have been compared for ethylene copolymerization to investigate the influence of theligand and transition metal on the polymerization activity and copolymer properties. For both CH_2.H_2.H=CH_2.substitutedcatalysts the catalytic activity decreased with increasing propene concentration in the feed. The activity of the hafnocenecatalyst was 6～8 times lower than that of the analogous zirconocene catalyst, ^(13.C NMR analysis showed that the copolymerobtained using the unsubstituted catalyst Cp_2.rCl_2.has greater incorporatien of propene than those produced byCH_2.H_2.H=CH_2.substituted Zr and Hf catalysts. The melting point, crystallinity and the viscosity-average molecularweight of the copolymer decreased with an increase of propenc concentration in the feed. Both CH_2.H_2.H= CH_2.substitutedZr and Hf catalysts exhibit little or no difference in the melting point and crystallinity of the produced copolymers. However,there are significant differences between the two zirconocene catalysts. The copolymer produced by Cp_2.rCl_2.catalyst havemuch lower T_m and X_c than those obtained with the (CpCH_2.H_2.H=CH_2._2.rCl_2.catalyst. The density and molecular weightof the copolymer decreased in the order: (CpCH_2.H_2.H=CH_2._2.fCl_2.(CpCH_2.H_2.H=CH_2._2.rCl_2.Cp_2.rCl_2. The kineticbehavior of copolymerizaton with Hf catalyst was found to be different from that with Zr catalyst.

关键词： Metallocene catalyst Ethylene/propylene copolymerization Methylaluminoxane

Novel gaseous transient species:generation and characterization

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Science china chemistry 2007年第2期50卷 145-169页

作者： ZENG XiaoQing1,2.& WANG DianXun11 State Key Laboratory for Structural chemistry of Unstable and Stable Species,institute of chemistry,chinese academy of Sci-ences,beijing 100080,china 2.Graduate School of chinese academy of Sciences,beijing 10003.,china 1. State Key Laboratory for Structural chemistry of Unstable and Stable Species Institute of Chemistry Chinese Academy of Sciences Beijing 100080 China 2. Graduate School of chinese academy of Sciences Beijing 100039 China

Due to special properties of transient species, such as short-lived, unstable, reactive, and even explosive, the generation and subsequent characterization is a great challenge for experimental chemists. In our laboratory, systematic researches have been carried out to investigate novel transient species: reactive halogen species (RHS), short-lived free radicals, and metastable pseudohalogen compounds, based on the successive technical improvements on the Hel Photoelectron spectroscopy (PES). In this review, the topic mainly focuses on innovative methods of generating novel transient species, and subsequent geometric and electronic structure characterizations of these species combined with quantum chemical calculations.

关键词： reactive halogen species radicals pseudohalogen compounds Hel Photoelectron Spectroscopy (PES) quantum chemical calculations

Geochemical simulation of the formation of brine and salt minerals based on Pitzer model in Caka Salt Lake

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Science china Earth Sciences 2004年第8期47卷 720-726页

作者： LIU Xingqi1, CAI Keqin2.& YU Shengsong3.1. Nanjing institute of Geography and Limnology, chinese {2. of Sciences, Nanjing 2.0008, china 2. china University of Geosciences, beijing 100083. china 3. institute of Salt Lakes, chinese {2. of Sciences, Xining 810008, china 1. Nanjing institute of Geography and Limnology Chinese Academy of Sciences 210008 Nanjing China 2. china University of Geosciences 100083 Beijing China 3. institute of Salt Lakes Chinese Academy of Sciences 810008 Xining China

The geochemical simulation of the formation of brine and salt minerals based on Pitzer model was made in Caka Salt Lake. The evolution of the mixed surface-water and the mineral sequences were calculated and compared with the hydrochemical compositions of the brine and the salt minerals of the deposit in Caka Salt Lake. The results show that the formation temperature of the lake is between 0°C and 5°C, which is well identical with other studies. The mixing of salt-karst water with the surface waters, neglected by the former researchers, is very important to the formation of the lake, indicating that the initial waters resulting in the formation of the lake are multi-source. It is the first time to use Pitzer model in china for making geochemical simulation of the formation and evolution of inland salt lake and satisfactory results have been achieved.

关键词： Pitzer model,Caka Salt Lake,geochemical simulation,salt-karst water.

SHRIMP zircon U-Pb geochronology of early Mesozoic felsic igneous rocks from the southern Lancangjiang and its tectonic implications

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Science china Earth Sciences 2006年第10期49卷 1032-1042页

作者： PENG Touping1,2. WANG Yuejun1, FAN Weiming1, LIU Dunyi3. SHI Yuruo3.& MIAO Laicheng4 1. Key Laboratory of Isotope Geochronology and Geochemistry, Guangzhou institute of Geochemistry, chinese academy of Sciences, Guangzhou 510640, china 2. Graduate University of chinese academy of Sciences, beijing 10003., china 3. SHRIMP isotope Laboratory, chinese academy of Geological Sciences, beijing 10003., china 4. institute of Geology and Geophysics, chinese academy of Sciences, beijing 10002., china Key Laboratory of Isotope Geochronology and Geochemistry Guangzhou Institute of Geochemistry Chinese Academy of Sciences Guangzhou China Graduate University of chinese academy of Sciences Beijing China SHRIMP isotope Laboratory Chinese Academy of Geological Sciences Beijing China institute of Geology and Geophysics Chinese Academy of Sciences Beijing China

The SHRIMP zircon U-Pb geochronology of three typical samples, including two monzo nitic granites from the Lincang batholith and a rhyolite from the Manghuai Formation are presented in the southern Lancangjiang, western Yunnan Province. The analyses of zircons for the biotite monzonitic granites from the northern (02.X-13.) and southern (2.JH-10) Lincang batholith show the single and tight clusters on the concordia, and yield the weighted mean 2.6Pb/2.8U ages of 2.9.4 ± 3.0 Ma and 2.0.4 ± 3.6 Ma, respectively, representing the crystallized ages of these granites. The zircons for the rhyolitic sample (02.X-95) from the Manghuai Formation give a weighted mean 2.6Pb/2.8U age of 2.1.0 ± 5.0 Ma. These data suggest that the igneous rocks from the Lincang granitic batholith and Manghuai Formation have a similar crystallized age. In combination with other data, it is inferred that both were generated at a narrow age span (~2.0 Ma) and were originated from the postcollisional tectonic regime. An early Proterozoic 2.6Pb/2.8U apparent age of 1977±44 Ma is additionally obtained from one zircon from the biotite monzonitic granite (southern Lincang batholith), indicative of devel- opment of the early Proterozoic Yangtze basement in the region. These precisely geochronological data provide important constraints on better understanding the Paleozoic tectonic evolution of the Tethys, western Yunnan Province.

关键词： SHRIMP zircon U-Pb dating, Middle Triassic, Lincang granitic batholith, Manghuai Formation rhyolite, southern Lancangjiang.

Some properties on multivariate filter banks with a matrix factorization

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Progress in Natural Science:Materials International 2005年第2期15卷 20-30页

作者： LIAN Qiaofang1, XIAO Hongying2. and CHEN Qiuhui3.1. Department of Mathematics, beijing Jiaotong University, beijing 100044, {2. 2. institute of Mathematics, academy of Mathematics and System Sciences, chinese academy of Sciences, beijing 100080, {2. 3. Department of Scientific Computing and Computer Applications, Zhongshan University, Guangzhou 5102.5, {2.) Department of Mathematics Beijing Jiaotong University Beijing 100044 China. institute of Mathematics Academy of Mathematics and System Sciences Chinese Academy of Sciences Beijing 100080 China. Department of Scientific Computing and Computer Applications Zhongshan University Guangzhou 510275 China

A class of multivariate filter banks with a matrix factorization has been developed by Chen et al. The main purpose of this paper is to discuss some further properties of this kind of filter bank, such as the completeness, accuracy of the corresponding scaling functions and the relationships with Daubechies' wavelets and the multi-wavelets provided by Chui and Lian. Moreover, some examples are given to show that this kind of filter bank has a higher accuracy for the scaling functions.

关键词： filter banks completeness accuracy matrix factorization