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Accurate studies on the full vibrational energy spectra and molecular dissociation energies for some electronic states of N_(2)molecule

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Science china(physics,Mechanics & Astronomy) 2005年第4期48卷 385-398页

作者： REN Weiyi1,2, SUN Weiguo1, HOU Shilin3.& FENG Hao4.1. Institute of physics, College of Chemical Engineering, Sichuan university, Chengdu 610065, china 2. Institute of Theoretical physics, Xihua normal university, Nanchong 63.002, china 3. Department of physics, china Oceanography university, Qingdao 266003. china 4. College of physics, Sichuan university, Chengdu 610065, china 1. Institute of physics College of Chemical Engineering Sichuan University 610065 Chengdu China 2. Institute of Theoretical physics Xihua Normal University 637002 Nanchong China 3. Department of physics China Oceanography University 266003 Qingdao China 4. College of physics Sichuan University 610065 Chengdu China

It is usually very difficult to directly obtain molecular dissociation energy De and all accurate high-lying vibrational energies for most diatomic electronic states using modern experimental techniques or quantum theories, and it is also very difficult to give accurate analytical expression for diatomic molecular dissociation energy. This study proposes a new analytical formula for obtaining accurate molecular dissociation energy based on the LeRoy and Bernstein’s energy expression in dissociation limit. A set of full vibrational energy spectra for some electronic states of N2 molecule are studied using the algebraic method (AM) suggested recently, and the corresponding accurate molecular dissociation energies are evaluated using the proposed new formula and high-lying AM vibrational energies. The results show that the AM spectra and the new theoretical dissociation energies agree excellently with experimental data, and thereby providing a new physical approach to generating accurate dissociation energies for electronic states of diatomic molecules.

关键词： vibrational energy, dissociation energy, nitrogen molecule, algebraic method.

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X-ray spectra induced in highly charged 4.Ar^q+ interacting with Au surface

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Science china(physics,Mechanics & Astronomy) 2006年第2期49卷 203-212页

作者： ZHANG Xiao’an1,2, XIAO Guoqing1, YANG Zhihu1, CHEN Ximeng3. ZHAO Yongtao1, LI Fuli4. ZHANG Yinping1, CUI Ying3. ZHANG Hongqiang3. XU Xu3. SHAO Jianxiong3.& ZHAN Wenlong11. Institute of Modern physics, Chinese Academy of Sciences, Lanzhou 73.000, china 2. Department of physics, Xianyang {3. university, Xianyang 712000, china 3. Department of Modern physics, Lanzhou university, Lanzhou 73.000, china 4. Department of Applied physics, Xi’an Jiaotong university, Xi’an 71004., china 1. Institute of Modern physics Chinese Academy of Sciences Lanzhou 730000 China 2. Department of physics Xianyang Normal University Xianyang 712000 China 3. Department of Modern physics Lanzhou University Lanzhou 730000 China 4. Department of Applied physics Xi’an Jiaotong University Xi’an 710049 China

By use of optical spectrum technology, the spectra of X-ray induced by highly charged 4.Arq+ ions interacting with Au surface have been studied. The results show that the argon Kα X-ray were emitted from the hollow atoms formed below the surface. There is a process of multi-electron exciting in neutralization of the Ar16+ion, with electronic con-figuration 1s2 in its ground state below the solid surface. The yield of the projectile Kα X-ray is related to its initial electronic configuration, and the yield of the target X-ray is related to the projectile kinetic energy.

关键词： highly charged ion hollow multi-electron excitation X- ray.

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Proton induced X-ray emission (PIXE) analysis of sources of porcelain body of Ru Guan and Jun Guan porcelains

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Science china(physics,Mechanics & Astronomy) 2006年第4期49卷 411-420页

作者： LI Guoxia1, ZHAO Weijuan1, LI Rongwu2, SUN Hongwei1, GUO Min1, WANG Yanfang1, LIU Hui1, ZHAO Qingyun3. SUN Xinmin3. ZHAO Wenjun3.& CHENG Huansheng4.1. Faculty of Physical Engineering, Zhengzhou university, Zhengzhou 4.0052,{4. 2. Department of physics, Beijing {3. university, Beijing 100875,{4. 3. Institute of Cultural Relic and Archaeology of Henan Province, Zhengzhou 4.0000,{4. 4. Institute of Modern physics, Fudan university, Shanghai 2004.0},{4. Faculty of Physical Engineering Zhengzhou University Zhengzhou 450052 China Department of physics Beijing Normal University Beijing 100875 China Institute of Cultural Relic Archaeology of Henan Province Zhengzhou 450000 China Institute of Modern physics Fudan University Shanghai 200433 China

3. samples of Ru Guan porcelain body and 50 samples of Jun Guan porcelain body (both kinds being in different body colors) were selected with the purpose of finding out the source of raw materials and their classification relationship so as to search for ways of non-destructive discrimination. Proton induced X-ray emission (PIXE) has been applied to these samples to determine their chemical elements. The data of seven major chemical elements collected from these samples were further studied through fuzzy cluster analysis. Results indicate that the origin of raw materials of Jun Guan porcelain body samples is comparatively more concentrated in certain places, while that of Ru Guan porcelain body samples is scattered about. The places of origin of raw materials of the majority of Ru Guan and Jun Guan porcelain body samples have something in common, but some differences still exist. It might be an important way for non-destructive discrimination among Ru Guan and Jun Guan porcelains by combining PIXE with fuzzy cluster analysis.

关键词： Ru Guan and Jun Guan porcelain, source of porcelain body, PIXE, fuzzy cluster analysis, non-destructive discrimination.

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Role of gallium wetting layer in high-quality ZnO growth on sapphire (0001) substrates

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Science china(physics,Mechanics & Astronomy) 2004年第5期47卷 612-620页

作者： ZENG Zhaoquan1,3. WANG Yong2, DU Xiaolong1, MEI Zengxia1, KONG Xianghe3. JIA Jinfeng1, XUE Qikun1 & ZHANG Ze2, 4.1. State Key Laboratory for Surface physics, Institute of physics, Chinese Academy of Sciences, Beijing 100080,{4. 2. Laboratory of Electron Microscopy, Institute of physics, Chinese Academy of Sciences, Beijing 100080,{4. 3. College of physics and Engineering, Qufu normal university, Qufu 273.65,{4. 4. Beijing university of Technology, Beijing 100022,{4. 1. State Key Laboratory for Surface physics Institute of Physics Chinese Academy of Sciences 100080 Beijing China 2. College of physics and Engineering Qufu Normal University 273165 Qufu China 3. Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences 100080 Beijing China 4. Beijing university of Technology 100022 Beijing China

A Ga wetting layer was used to modify the surface structure of sapphire (0001) substrate to prepare high-quality ZnO film by radio frequency plasma-assisted molecule beam epitaxy. We found that this Ga layer plays a crucial role in eliminating 3. rotation domains, controlling polarity and decreasing defect density in ZnO epilayers, as demonstrated by in situ reflection high energy electron diffraction, ex situ high resolution X-ray diffraction and high resolution cross-sectional transmission electron microscopy. Zn-polar film of ZnO was determined by convergent beam electron diffraction. A Ga bilayer model is proposed to understand the effects of the Ga wetting layer on high-quality ZnO growth.

关键词： Ga wetting layer, sapphire, polarity, defect density, zinc oxide, rf-MBE, RHEED, HRXRD, TEM, CBED.

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Study on the two and three-parameter working stability regions of 3.-TZP suspension

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Science china(Technological Sciences) 2006年第5期49卷 547-568页

作者： CHEN Youqiang1, 2, ZHANG Xinni3. CHEN Sha’ou3.& QI Ping3.1. Department of Chemistry, Qingdao university, Qingdao 266071,{4. 2. Department of Chemistry, Tsinghua university, Beijing 100084.{4. 3. Department of physics, Qingdao university, Qingdao 266071,{4. 1. Department of Chemistry Qingdao University Qingdao 266071 China 2. Department of Chemistry Tsinghua University Beijing 100084 China 3. Department of physics Qingdao University Qingdao 266071 China

We determined the variation tendency of viscosity (η) at various solids load- ing (α) for 3.-TZP suspension as a function of dispersant concentration (Cw) using vis- cosity measurement, measured the diameter of particles as a function of Cw in very dilute suspension using light scattering method, and obtained the surface features of the sedi- ment of suspension with different Cw using SEM. We also discussed the influence of the microstructure of adsorbed polymer layers on particles and their interactions in the dis- persing medium on the stability of suspension. Then two different stable states and two different unstable states for 3.-TZP suspension were given. Accordingly, the (Cw, η), (Cw, α), and (α, η) two-parameter, and (Cw, α, η) three-parameter stability maps were con- structed. Based on the DLVO theory calculations, the dispersant concentration, particle distance (r), and interparticle potential energy (VT) maps with various solids loading for 3.-TZP aqueous suspension were also constructed. In (Cw, r) two-parameter coordinate system, the stable motion region map for particles was established. The Cw, α, and VT,max (the highest potential energy) surface of the potential barrier map was obtained through calculation and simulation on the basis of the surfaces of Cw, r, VT maps introduced above. The (Cw, α) two-parameter stability map was then obtained from the Cw, α, VT,max map. The results showed that this theoretical map can qualitatively prove the experimentally obtained results—the existence of different dispersed states of particles in suspension system and the variation tendency of suspension stability with changing each parame- ter—were reasonable.

关键词： 3.-TZP, suspension, stability, DLVO theory, interparticle potential energy.

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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 {4., 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 {4., Jilin 13.013. china 4. Department of Chemistry, Qujing normal {4., 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.

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Implementation of a multiple round quantum dense coding using nuclear magnetic resonance

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Science china(physics,Mechanics & Astronomy) 2005年第6期48卷 706-715页

作者： ZHANG Jingfu1, XIE Jingyi2, WANG Chuan1, DENG Zhiwei3. LU Zhiheng4. & LONG Guilu1,5 1. Key Laboratory For Quantum Information and Measurements of MOE, Department of physics, Tsinghua university, Beijing 100084.china 2. Department of Materials Science and Engineering, Beijing {3. university, Beijing 100875, china 3. Testing and Analytical Center, Beijing {3. university, Beijing 100875,china 4. Department of physics, Beijing {3. university, Beijing 100875, china 5. Key Laboratory For atomic and Molecular Nanosciences, Tsinghua university, Beijing 100084.china 1. Key Laboratory For Quantum Information and Measurements of MOE Department of Physics Tsinghua University 100084 Beijing China 2. Department of Materials science and Engineering Beijing Normal University 100875 Beijing China 3. Testing and Analytical Center Beijing Normal University 100875 Beijing China 4. Department of physics Beijing Normal University 100875 Beijing China 5. Key Laboratory For Atomic and Molecular Nanosciences Tsinghua University 100084 Beijing China

A multiple round quantum dense coding scheme based on the quantum phase estimation algorithm is proposed and implemented in a three qubit nuclear magnetic resonance (NMR) quantum computer. Using an m + 1 qubit system, Bob can transmit one of 2m+1 messages to Alice, through manipulating only one qubit and exchanging it between Alice and Bob for m rounds. The information capacity is enhanced to m + 1 bits as compared to m bits in a classical scheme. The scheme has been demonstrated in NMR system, and the experimental results show a good agreement between theory and experiment.

关键词： quantum dense coding, multiple round, nuclear magnetic resorance

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Direct CP violation in hadronic B decays

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Science china(physics,Mechanics & Astronomy) 2006年第3期49卷 357-366页

作者： HONG Bihai1,2 & Lü Caidian3.1. Department of physics, Lishui university, Lishui 3.3.00,china 2. Department of physics, Shanghai Jiaotong university, Shanghai 20003., china 3. Institute of High Energy physics, Beijing 10004.,china Department of physics Lishui University Lishui 323000 China Department of physics Shanghai Jiaotong University Shanghai 200030 China Institute of High Energy physics Beijing 100049 China

There are different approaches for the hadronic B decay calculations, recently. In this paper, we upgrade three of them, namely factorization, QCD factorization and the perturbative QCD approach based on kT factorization, using new parameters and full wave functions. Although they get similar results for many of the branching ratios, the direct CP asymmetries predicted by them are different, which can be tested by recent experimental measurements of B factories.

关键词： CP violation hadronic B decay factorization.

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fMRI time series analysis based on stationary wavelet and spectrum analysis

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Progress in Natural Science:Materials International 2006年第11期16卷 1171-1176页

作者： ZHI Lianhe~ 1,2,3., ZHAO Xia~4. SHAN Baoci~1**, PENG Silong~5, YAN Qiang~1, YUAN Xiuli~1 and TANG Xiaowei~ 1,6 (1. Key Laboratory of Nuclear Analysis Techniques, Institute of High Energy physics, Chinese Academy of Sciences, Beijing 10004., china 2. Graduate School of Chinese Academy of Sciences, Beijing 10004., china 3. Department of physics, zhoukou normal university, zhoukou 4.6100, china 4. Research Imaging Center, university of Texas Health Science Center, San Antonio, Texas 78229, USA 5. National ASIC Design and Engineering Center, Institute of Automation, Chinese Academy of Sciences, Beijing 10004., china 6. Department of physics, Zhejiang university, Hangzhou 3.0027, china) [a]Key Laboratory of Nuclear Analysis Techniques Institute of High Energy Physics Chinese Academy of Sciences Beijing China [b]Graduate School of Chinese Academy of Sciences Beijing China [c]Department of physics Zhoukou Normal University Zhoukou China [d]Research Imaging Center University of Texas Health Science Center San Antonio Texas USA [e]National ASIC Design and Engineering Center Institute of Automation Chinese Academy of Sciences Beijing China [f]Department of physics Zhejiang University Hangzhou China

The low signal to noise ratio (SNR) of functional MRI (fMRI) prefers more sensitive data analysis methods. Based on stationary wavelet transform and spectrum analysis, a new method with high detective sensitivity was developed for analyzing fMRI time series, which does not require any prior assumption of the characteristics of noises. In the proposed method, every component of fMRI time series in the different time-frequency scales of stationary wavelet transform was discerned by the spectrum analysis, then the components from noises were removed using the stationary wavelet transform, finally the components of real brain activation were detected by cross-correlation analysis. The results obtained from both simulated and in vivo visual experiments illustrated that the proposed method has much higher sensitivity than the traditional cross-correlation method.

关键词： fMRI stationary wavelet transform spectrum analysis data analysis.

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Superconductivity of small metal grains

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Science china(physics,Mechanics & Astronomy) 2005年第4期48卷 431-441页

作者： ZHENG Renrong1 CHEN Zhiqian2 & ZHU Shunquan1,3.1. Department of physics, Shanghai normal university, Shanghai 20023.,{3. 2. Department of physics, Southwest normal university, Chongqing 4.0715,{3. 3. Department of Computer and Electric Technology, Shanghai Business School, Shanghai 2014.0,{3. 1. Department of physics Shanghai Normal University 200234 Shanghai China 2. Department of physics Southwest Normal University 400715 Chongqing China 3. Department of Computer and Electric Technology Shanghai Business School 201400 Shanghai China

The formulas of the energy gap and superconducting critical temperature appropriate for systems with both odd and even number of electrons are derived; the bases of the derivations are BCS theory and energy level statistics. Numerical results qualitatively agree with the experimental phenomena. i.e., the superconductivity of small metallic grains will first enhance then decrease to zero when the grain are getting smaller and smaller. The calculations indicate that the above phenomena happen in the metallic grains belonging to Gaussian Orthogonal Ensemble (GOE) and Gaussian Unitary ensemble (GUE) with zero spin; The superconductivity of small metallic grains in Gaussian Symplectic Ensemble (GSE) will monotonically decrease to zero with the decreasing of the grain size. The analyses suggest that the superconductivity enhancements come from pairing and the balance of the strengths between spin-orbital coupling and external magnetic field. In order to take the latter into account, it is necessary to include the level statistics given by Random Matrix Theory (RMT) in describing small metallic grains.

关键词： size effect, superconductivity enhancements, small metallic grains.

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