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Theoretical study on S_1(~1B_(3u)) state electronic structure and absorption spectrum of pyrazine

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Science china Chemistry 2008年第12期51卷 1166-1173页

作者： HE RongXing1, ZHU ChaoYuan 2. CHIN Chih-Hao3 & LIN Sheng-Hsien2.3 1 College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, china 2.Department of Applied Chemistry, institute of {2. Science and Center for Interdisciplinary {2. Science, National Chiao-Tung University, Hsinchu 300, china 3 institute of Atomic and {2. sciences, academia sinica, taipei 106, china 1. College of Chemistry and Chemical Engineering Southwest University Chongqing 400715 China 2. Department of Applied Chemistry Institute of Molecular Science and Center for Interdisciplinary Molecular Science National Chiao-Tung University Hsinchu 300 China 3. institute of Atomic and molecular {2. Academia Sinica Taipei 106 China

Making use of a set of quantum chemistry methods, the harmonic potential surfaces of the ground state (S0(1Ag)) and the first (S1(1B3u)) excited state of pyrazine are investigated, and the electronic structures of the two states are characterized. In the present study, the conventional quantum mechanical method, taking account of the Born-Oppenheimer adiabatic approximation, is adopted to simulate the absorp-tion spectrum of S1(1B3u) state of pyrazine. The assignment of main vibronic transitions is made for S1(1B3u) state. It is found that the spectral profile is mainly described by the Franck-Condon progression of totally symmetric mode ν6a. For the five totally symmetric modes, the present calculations show that the frequency differences between the ground and the S1(1B3u) state are small. Therefore the displaced harmonic oscillator approximation along with Franck-Condon transition is used to simulate S1(1B3u) absorption spectra. The distortion effect due to the so-called quadratic coupling is demonstrated to be unimportant for the absorption spectrum, except the coupling mode ν10a. The calculated S1(1B3u) ab-sorption spectrum is in reasonable agreement with the experimental spectra.

关键词： pyrazine absorption spectrum quantum mechanical method electronic structure

Pattern phenomena in an rf discharge dusty plasma system

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Science china(Physics,Mechanics & Astronomy) 2006年第5期49卷 588-596页

作者： HUANG Feng1,2. YE Maofu2.& WANG Long2.1. College of Science, china Agricultural University, Beijing 100083, china 2. {2. of Physics, Chinese Academy of sciences, Beijing 100080, china 1. College of Science China Agricultural University Beijing 100083 China 2. institute of Physics Chinese Academy of Sciences Beijing 100080 China

Various dust patterns are observed in an rf discharge dusty plasma system. According to the dust growth process from small to large in size, the formation of different dust patterns can be divided into two stages: the small-particle stage (or dust cloud stage), and the large-particle stage (or dust crystal stage). The evolution relations between different dust patterns with gas pressure changing are investigated. Dust voids, dust acoustic waves and strong turbulence modes are presented at the small-particle stage. The self-organized dust lattices and dust clusters are investigated at the large-particle stage. The static structure of a dust lattice is characterized by means of the pair correlation function. Dust clusters formed by particles with different numbers and the regular evolution of the clusters with gas pressure are also investigated. The packing sequences of dust clusters are verified through two-dimensional confined molecular dynamics simulations.

关键词： dusty plasma dust patterns

Parentage determination of an isolated Yangtze finless porpoise population Neophocaena phocaenoides asiaeorientalis in the Yangtze Tian-e-Zhou Baiji National Natural Reserve based on molecular data

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Progress in Natural Science:Materials International 2005年第2期15卷 54-61页

作者： XIA Junhong 1,2. ZHENG Jinsong 1,2. XU Limei 1,2.and WANG Ding1*(1. institute of Hydrobiology, Chinese Academy of sciences, Wuhan 430072.{2. 2. Graduate School of the Chinese Academy of sciences, Beijing 100039,{2.) institute of Hydrobiology Chinese Academy of Sciences Wuhan 430072 China. Graduate School of the Chinese Academy of sciences Beijing 100039 China

Reproductive behaviors are poorly known for the Yangtze finless porpoise Neophocaena phocaenoides asiaeorientalis. In this study, the parentage of an isolated Yangtze finless porpoise population inhabiting the Yangtze Tian-e-Zhou Baiji National Natural Reserve is determined by analysis of microsatellite loci and mitochondrial DNA (mtDNA) control region sequences, and the porpoise's reproductive behaviors are studied. Overall 4 full parentage assignments and additional 3 single parentage assignments were determined for the population of 2. individuals. The analysis shows that their estimated reproductive cycle is shorter than that reported previously and there probably exists an overlapping between gestation and lactation period. The study also shows that the female does not show fidelity to a particular male for breeding and vice versa, the oldest males did not monopolize mating and the dominance rank could not be so strict for the porpoise society. Moreover, the porpoise's mating pattern and relatedness among candidate parents are discussed here. These results provide important information for making guidelines of management and conservation for this protected population.

关键词： Yangtze finless porpoise isolated population reproductive behavior parentage

Fabrication of Ni-decorated helical ribbon composite microstructure from self-assembled lipid tubule by electroless metallization

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Science china Chemistry 2006年第3期49卷 238-245页

作者： FU Yubin1,2. ZHANG Lide1 & ZHENG Jiyong2.1. institute of Solid State Physics, china Academy of {2., Hefei 2.0031, china 2. Luoyang Ship Material Research institute, Luoyang 471039, china 1. institute of Solid State Physics China Academy of Sciences Hefei 230031 China 2. Luoyang Ship Material Research institute Luoyang 471039 China

Lipid molecules can self-assemble into a tubular structure, which is formed by tightly wound helical ribbons. Lipid tubules are utilized as a precursor to fabricate a novel Ni-decorated helical ribbon composite microstructure in a high yield by electroless deposition. The microstructure carries Ni nanoparticles on the flat face and wires at the edge of helical ribbon, in which the average size of nanoparticles is about 40―60 nm, and the wires are of a layered structure strongly correlated with a multi-bilayer structure in the lipid membrane. Compared with the tubular precursor, the Ni-decorated composite microstructure becomes short and irregular shapes due to the breakage in the deposition, and its formation is largely bound up with the tubular helical structure and the different catalytic process. Finally, the helical composite microstructure would have a potential application in the development of electric active materials.

关键词： molecular self-assembly, lipid tubule, helical ribbon, electroless deposition, nanoparticles and wires, composite microstructure.

Photogeneration of the free radicals and singlet oxygen by chrysophanol from rheum

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Science china Chemistry 2004年第5期47卷 381-387页

作者： RAO Jing1,2. XIE Jie1, ZHAO Jingquan1 & ZHU Teng2.1. Key Laboratory of Photochemistry, Center for molecular Science, institute of Chemistry, The Chinese Academy of {2., Beijing 100080, china 2. University of Science and Technology Beijing, Beijing 10083, china 1. Key Laboratory of Photochemistry Center for Molecular Science Institute of Chemistry The Chinese Academy of Sciences 100080 Beijing China 2. University of Science and Technology Beijing 10083 Beijing China

In the current work, chryosphanol (MHAQ) was isolated and purified from rheum, and the photosensitization activities were studied. In nitrogen-saturated DMSO solution, irradia- tion of chryosphanol (MHAQ) with visible light (>430 nm) produced the semiquinone radical anions (MHAQ??), which was intensified significantly by an electron donor NADH, suggesting electron transfer between the excited and ground state photosensitizer molecules. In an air-saturated DMSO solution, superoxide radical anions (O2.), trapped by DMPO, were detected. ?? It was proved that O2.was not originated from the singlet oxygen (1O2. but dependent on DMPO, ?? chrysophanol, oxygen and the irradiation time. The singlet oxygen and OH could also be pro- ? duced by the photosensitization of the photosensitizer. These suggest that chrysophanol pos- sesses the photosensitization activity via Type I mechanism and Type II mechanism. To evaluate the photosensitization activities of MHAQ, emodin and mixed anthraquinone derivatives ex- tracted from rheum, the relative productivities of O2.were estimated to be 1.8, 1.1 and 1.0 re- ?? spectively and the quantum yields for singlet oxygen to be 0.36, 0.53 and 0.14 respectively. Therefore, these low-cost pigments may be potentially used as phototherapeutic medicine for some kind of vascular diseases or photo-activated pesticides.

关键词： chrysophanol, ESR, semiquinone radical anions, superoxide radical anions, hydroxyl radical, singlet oxygen.

Theoretical study of aging effects on LaNi_(5) tritium storage

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Science china(Physics,Mechanics & Astronomy) 2005年第6期48卷 676-686页

作者： PING Feilin1,2. JIANG Gang1, ZHANG Lin2.& ZHU Zhenghe1 1. institute of Atomic and molecular Physics, Sichuan University, Chengdu 610065,{2. 2. Research Center of Laser Fusion, Mianyang 62.900,{2. 1. institute of Atomic and molecular Physics Sichuan University 610065 Chengdu China 2. Research Center of Laser Fusion 621900 Miangyang China

The electronic structure and energy of La2.i10H12.and La2.i10H11He (He is at tetrahedral, octahedral or twelve-face polyhedral interstitials) double cells have been calculated using the density functional theory. Their equilibrium structure, energy bands, electronic density of states (DOS) and X-ray diffraction are presented and discussed. The results indicate the helium-3 produced due to the decay of tritium is most possibly sited at twelve-face polyhedral and octahedral interstices and changes the thermodynamic properties of LaNi5 tritide system. The changes due to aging such as the reduction in the isotherm plateau pressure, increase of the isotherm plateau slope, and appearance of deeply trapped hydrogen are caused not only by the lattice expansion, but also by modification of the electronic structure due to the presence of He.

关键词： LaNi5 alloy, density functional theory, electronic structure, aging.

Effects of Cu^(2.) on characteristic of SV currents

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Science china Chemistry 2006年第6期49卷 560-564页

作者： ZHANG Liping1,2.& YANG Pin1 1. Key Laboratory of Chemical Biology and molecular Engineering of Ministry of Education, institute of molecular Science, Shanxi University, Taiyuan 030006, china 2. institute of Environment Science, Taiyuan University of Science and Technology, Taiyuan 03002., china 1. Key Laboratory of Chemical Biology and molecular Engineering of Ministry of Education Institute of Molecular Science Shanxi University Taiyuan 030006 China 2. institute of Environment Science Taiyuan University of Science and Technology Taiyuan 030024 China

Applying the patch-clamp technique to vacuoles from Radish we studied the effects of Cu2. on Slow Vacuolar (SV) current’s characteristic. Our results show that Cu2. in bath solution at higher concentration inhibits SV currents and the percentage of inhibition increases with increasing concentration and changes with different voltage. When at lower concentration, Cu2. significantly promotes the SV currents and the promotion ratio decrease with increasing voltage. At the same time, the time constants of activation become lesser after adding Cu2.. These results show that there may be some Cu2. binding sites on SV channels and binding to which can change SV current’s characteristic.

关键词： the patch-clamp technique, vacuolar, Cu2., SV channel.

molecular cloning of growth hormone receptor (GHR) from common carp(Cyprinus carpio L.)and identification of its two forms of mRNA transcripts

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Progress in Natural Science:Materials International 2006年第11期16卷 1156-1163页

作者： SUN Xiaofeng~ 1,2., GUO Qionglin~1**, HU Wei~1, WANG Yaping~1 and ZHU Zuoyan~1(1. State Key Laboratory of Freshwater Ecology and Biotechnology, institute of Hydrobiology, Chinese Academy of sciences, Wuhan 430072.{2. 2. Graduate School of Chinese Academy of sciences, Beijing 100039,{2.) [a]State key Laboratory of Freshwater Ecology and Biotechnology Institute of Hydrobiology Chinese Academy of Sciences Wuhan China China [b]Graduate School of Chinese Academy of sciences Beijing China

The cDNA of growth hormone receptor (GHR) was cloned from the liver of 2.year common carp (Cyprinus carpio L.) by reverse transcription-polymerase chain reaction (RT-PCR) and rapid amplification of cDNA end (RACE). Its open reading frame (ORF) of 1806 nucleotides is translated into a putative peptide of 602.amino acids, including an extracellular ligand-binding domain of 2.4 amino acids (aa), a single transmembrane domain of 2. aa and an intracellular signal-transduction domain of 334 aa. Sequence analysis indicated that common carp GHR is highly homologous to goldfish (Carassius auratus) GHR at both gene and protein levels. Using a pair of gene-specific primers, a GHR fragment was amplified from the cDNA of 2.year common carp, a 2.4 bp product was identified in liver and a 32. bp product in other tissues. The sequencing of the products and the partial genomic DNA indicated that the difference in product size was the result of a 97 bp intron that alternatively spliced. In addition, the 32. bp fragment could be amplified from all the tissues of 4-month common carp including liver, demonstrating the occurrence of the alternative splicing of this intron during the development of common carp. Moreover, a semi-quantitative RT-PCR was performed to analyze the expression level of GHR in tissues of 2.year common carp and 4-month common carp. The result revealed that in the tissues of gill, thymus and brain, the expression level of GHR in 2.year common carp was significantly lower than that of 4-month common carp.

关键词： growth hormone receptor (GHR) molecular cloning transcript expression analysis common carp.

Topography and functional information of plasma membrane

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Science china(Life sciences) 2008年第2期51卷 95-103页

作者： SUN DeLan1, CHEN JianMin1, SONG YanMei1, ZHU ChuanFeng2. PAN GeBo2.& WAN LiJun2.1 Key Laboratory of Photosynthesis and Environmental molecular Physiology, institute of Botany, Chinese Academy of {2., Beijing 100093, china 2.institute of Chemistry, Chinese Academy of {2., Beijing 100080, china 1. Key Laboratory of Photosynthesis and Environmental molecular Physiology Institute of Botany Chinese Academy of Sciences Beijing 100093 China 2. institute of Chemistry Chinese Academy of Sciences Beijing 100080 China

By using atomic force microscope (AFM), the topography and function of the plasmalemma surface of the isolated protoplasts from winter wheat mesophyll cells were observed, and compared with dead protoplasts induced by dehydrating stress. The observational results revealed that the plasma membrane of living protoplasts was in a state of polarization. Lipid layers of different cells and membrane areas exhibited distinct active states. The surfaces of plasma membranes were unequal, and were characterized of regionalisation. In addition, lattice structures were visualized in some regions of the membrane surface. These typical structures were assumed to be lipid molecular complexes, which were measured to be 15.8±0.09 nm in diameter and 1.9±0.3 nm in height. Both two-dimensional and three-dimensional imaging showed that the plasmalemma surfaces of winter wheat protoplasts were covered with numerous protruding particles. In order to determine the chemical nature of the protruding particles, living protoplasts were treated by proteolytic enzyme. Under the effect of enzyme, large particles became relatively looser, resulting that their width was increased and their height decreased. The results demonstrated that these particles were likely to be of protein nature. These protein particles at plasmalemma surface were different in size and unequal in distribution. The diameter of large protein particles ranged from 2.0 to 440 nm, with a central micropore, and the apparent height of them was found to vary from 12.to 40 nm. The diameter of mid-sized protein particles was between 40―60 nm, and a range of 1.8―5 nm was given for the apparent height of them. As for small protein particles, obtained values were 12.40 nm for their diameter and 0.7―2.2.nm for height. Some invaginated pits were also observed at the plasma membrane. They were formed by the endocytosis of protoplast. Distribution density of them at plasmalemma was about 16 pits per 15 μm2. According to their size, we clas

关键词： atomic force microscope winter wheat protoplast plasma membrane surface membrane protein invaginated pits