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Potential energy surfaces for low-lying electronic states of SO_2

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Science china Chemistry 2006年第4期49卷 289-295页

作者： LI Anyang1, SUO Bing2. WEN Zhenyi2.& WANG Yubin2.1. Shanxi Key Laboratory of Physico-inorganic Chemistry, Department of Chemistry, northwest university, Xi’an 710069, china 2. {2. of modern physics, northwest university, Xi’an 710069, china Shanxi Key Laboratory of Physico-inorganic Chemistry Department of Chemistry Northwest University Xi’an China institute of modern {2. Northwest University Xi’an China

The potential energy surfaces for the nine low-lying electronic states of SO2.have been constructed by using the multi-reference second order perturbation theory (MRPT2. with the basis set cc-pVTZ. The optimized geometries and the adiabatic excitation energies of these states are in good agreement with experiments and previous calculations. The crossings and avoided crossings dis- played in the potential energy surfaces are expounded.

关键词： cross of PES, MRPT2. SO2 (sulfur dioxide).

Pairwise entanglement and local polarization of Heisenberg model

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Science china(physics,Mechanics & Astronomy) 2008年第10期51卷 1515-1522页

作者： XI XiaoQiang1,2. ZHANG Tao3, YUE RuiHong3,4 & LIU WuMing2.1 Department of Applied Mathematics and physics, Xi’an institute of Post and Telecommunications, Xi’an 710061,{2. 2.Beijing National Laboratory for Condensed Matter physics, institute of physics, Chinese Academy of Sciences, Beijing 100080,{2. 3 institute of modern physics, northwest university, Xi’an 710069,{2. 4 Department of physics, Ningbo university, Ningbo 3152.1,{2. Department of Applied Mathematics and physics Xi’an Institute of Post and Telecommunications Xi’an China Beijing National Laboratory for Condensed Matter physics Institute of Physics Chinese Academy of Sciences Beijing China institute of modern {2. Northwest University Xi’an China Department of physics Ningbo University Ningbo China

The characteristics of pairwise entanglement and local polarization (LP) are dis-cussed by studying the ground state (states) of the Heisenberg XX model. The re-sults show that: the ground state (states) is (are) composed of the micro states with the minimal polarization (0 for even qubit and 1/2.for odd qubit); LP and the prob-ability of the micro state have an intimate relation, i.e. the stronger the LP, the smaller the probability, and the same LP corresponds to the same probability; the pairwise entanglement of the ground state is the biggest in all eigenvectors. It is found that the pairwise entanglement is decreased by the state degeneracy and the system size. The concurrence approaches a fixed value of about 0.3412.(for odd-qubit chain) or 0.3491 (for even-qubit chain) if the qubit number is large enough.

关键词： Heisenberg XX model local polarization pairwise entanglement

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 32.000,{2. 2. Department of physics, Shanghai Jiaotong university, Shanghai 2.0030, china 3. institute of High Energy physics, Beijing 100049,{2. su.edu Department of physics Lishui University Lishui 323000 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.

Electronic structure and magnetism of R(Fe,Si)_(12. (R=Y,Nd)

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Science china(physics,Mechanics & Astronomy) 2006年第2期49卷 195-202页

作者： SUN Guang’ai1, CHEN Bo1, DU Honglin2. FAN Zhijian1, GAO Tao3 & QI Xinhua31. institute of Nuclear physics and Chemistry,{2. Academy of Engineering physics, Mianyang 62.900,{2. 2. Department of physics, Peking university, Beijing 100871,{2. 3. institute of Atomic and Molecular physics, Sichuan university, Chengdu 610065,{2. institute of Nuclear physics and Chemistry China Academy of Engineering Physics Mianyang China Department of physics Peking university Beijing China institute of Atomic and Molecular physics Sichuan University Chengdu China

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12.compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total mag-netic moments of RFe10Si2.(R = Y, Nd) are larger than those of RFe10M2.(M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the mag-netic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduc-tion of Si atoms according to spin fluctuation of DOS at Fermi level.

关键词： (L)APW+lo method R(Fe Si)12.R = Y Nd) magnetic moment Density of state.

Two-dimensional simulation of Poiseuille-Rayleigh-Bénard flows in binary fluids with Soret effect

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Progress in Natural Science:Materials International 2007年第12期17卷 1389-1396页

作者： Hu Jun1 and Yin Xieyuan2.1. institute of Applied physics and Computational Mathematics, Beijing 100088,{2. 2. Department of modern Mechanics, university of Science and Technology of{2., Hefei 2.002.,{2.) institute of Applied physics and Computational Mathematics Beijing 100088 China Department of modern Mechanics University of Science and Technology of China Hefei 230027 China

Poiseuille-Rayleigh-Bénard flows in binary fluids with Soret effect are directly simulated by a mixed finite element method. A temperature perturbation is used as an initial disturbed source for the basic parallel flows. The whole spatio-temporal evolution of the binary fluid flows is exhibited: initially only the disturbed mode with the wavenumber k=π is amplified while others are damped, and continuously the amplified mode grows further and the nonlinear effect becomes important; after a nonlinear evolution transition the flow system evolves finally into a periodic right traveling wave.

关键词： Poiseuille-Rayleigh-Bénard flow Soret effect through-flow.

Doubly contracted CI method and applications

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Science china Chemistry 2004年第4期47卷 276-282页

作者： WANG Yubin1, HAN Huixian1, ZHAI Gaohong2.,SUO Bin1 & WEN Zheny1,2.1. institute of modern {2., northwest university, Xian 710069, china 2. Laboratory of Physico-Inorganic Chemistry, Department of Chemistry, northwest university, Xian 710069,china Correspondence should be addressed to Wen Zhenyi institute of modern {2. Northwest University Xian China Laboratory of Physico-Inorganic Chemistry Department of Chemistry Northwest University Xi’an China

Based on the hole-particle correspondence an approximate so-called doubly contracted CI scheme is proposed. Examples calculated based on the doubly contracted CI (DCCI) scheme show that the number of configurations after contraction is reduced by three orders of magnitude, and the computation time is reduced by an order of magnitude. The examples also show that compared with experiments the DCCI and uncontracted CI have similar and reasonable accuracy to some spectroscopic parameters.

关键词： doubly contracted CI hole-particle symmetry approximate MRCI

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 {2., Chengdu 610065, china 2. institute of Theoretical physics, Xihua Normal {2., Nanchong 637002. china 3. Department of physics, china Oceanography {2., Qingdao 2.6003, china 4. College of physics, Sichuan {2., Chengdu 610065, china institute of physics College of Chemical Engineering Sichuan University Chengdu China institute of Theoretical physics Xihua Normal University Nanchong China Department of physics China Oceanography University Qingdao China College of physics Sichuan University 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.

X-ray spectra induced in highly charged 40Ar^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 {2., Chinese Academy of Sciences, Lanzhou 730000, china 2. Department of {2., Xianyang Normal university, Xianyang 712.00, china 3. Department of modern {2., Lanzhou university, Lanzhou 730000, china 4. Department of Applied {2., Xi’an Jiaotong university, Xi’an 710049, china institute of modern {2. Chinese Academy of Sciences Lanzhou 730000 China

By use of optical spectrum technology, the spectra of X-ray induced by highly charged 40Arq+ 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.

A study of two-dimensional magnetic polaron

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Science china(physics,Mechanics & Astronomy) 2006年第4期49卷 421-429页

作者： LIU Tao1, ZHANG Huaihong1, FENG Mang1,2.& WANG Kelin1,3 1. School of Science, Southwest university of Science and Technology, Mianyang 62.010, china 2. Wuhan {2. of physics and Mathematics, Chinese Academy of Sciences, Wuhan 430070, china 3. Department of modern physics, university of Science and Technology of china, Hefei 2.002., china School of Science Southwest University of Science and Technology Mianyang 621010 China

By using the variational method and anneal simulation, we study in this paper the self-trapped magnetic polaron (STMP) in two-dimensional anti-ferromagnetic material and the bound magnetic polaron (BMP) in ferromagnetic material. Schwinger angular momentum theory is applied to changing the problem into a coupling problem of carriers and two types of Bosons. Our calculation shows that there are single-peak and multi-peak structures in the two-dimensional STMP. For the ferromagnetic material, the properties of the two-dimensional BMP are almost the same as that in one-dimensional case; but for the anti-ferromagnetic material, the two-dimensional STMP structure is much richer than the one-dimensional case.

关键词： self-trapped magnetic polaron, bound magnetic polaron, impurity potential, anti-ferromagnet.