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A modified multi-reference second order perturbation theory

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中国科学：化学英文版 2010年第4期53卷 933-939页

作者： LI AnYang1, HAN Huixian2. SUO BingBing3, WANG YuBin3 & WEN ZhenYi3 1Institute of Computational Chemistry, Chongqing university of Post and Telecommunications, Chongqing 400065, china 2.epartment of {2., northwest university, xi’ an 710069, china 3Institute of modern {2., northwest university, xi’ an 710069, china 1. Institute of Computational Chemistry Chongqing University of Post and Telecommunications Chongqing 400065 China2. Department of Physics Northwest University Xi’ an 710069 China3. Institute of Modern Physics Northwest University Xi’ an 710069 China

A new scheme with extended model space is proposed to improve the calculation of multi-reference second order perturbation theory (MRPT2.. The new scheme preserves the concise code structure of the original program, and avoids intruder states in constructions of the potential energy surface, which is confirmed by a series of comparable calculations. The new MRPT2.program is an available tool for the research of molecular excited states and electronic spectrum.

关键词： perturbation theory multi-reference intruder state

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, china 2.Beijing National Laboratory for Condensed Matter physics, Institute of physics, Chinese Academy of Sciences, Beijing 100080, china 3 Institute of modern physics, northwest university, xi’an 710069, china 4 Department of physics, Ningbo university, Ningbo 3152.1, china Department of Applied Mathematics and physics Xi’an Institute of Post and Telecommunications Xi’an 710061 China Beijing National Laboratory for Condensed Matter physics Institute of Physics Chinese Academy of Sciences Beijing 100080 China Institute of modern physics Northwest University Xi’an 710069 China Department of physics Ningbo University Ningbo 315211 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

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 physics,{2., xian 710069, china 2. Laboratory of Physico-Inorganic Chemistry, Department of Chemistry,{2., xian 710069,china Correspondence should be addressed to Wen Zhenyi 1. Institute of modern physics Northwest University 710069 Xian China 2. Laboratory of Physico-Inorganic Chemistry Department of Chemistry Northwest University 710069 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

Classification and Functional Separable Solutions to Extended Nonlinear Wave Equations

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Communications in Theoretical physics 2005年第10期44卷 589-596页

作者： ZHANG Shun--Li LOU Sen--Yue QU Chang--Zheng YUE Rui--Hong Institute of modern physics,{2., xi'an 710069, china Department of Mathematics,{2., xi'an 710069, china Center of Nonlinear Science, Ningbo university, Ningbo 3152.1, china Department of physics, Shanghai Jiao Tong university, Shanghai 2.0030, china Institute of modern physics Northwest University Department of Mathematics Northwest University Center of Nonlinear Science Ningbo University Department of physics Shanghai Jiao Tong University

The generalized conditional Symmetry approach is applied to study the variable separation of the extendedwave equations. Complete classification of those equations admitting functional separable solutions is obtained ... 详细信息

关键词： nonlinear wave equations functional separable solutions generalized conditional symmetry

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 physics, Chinese Academy of Sciences, Lanzhou 730000,{2. 2. Department of physics, xianyang Normal university, xianyang 712.00,{2. 3. Department of modern physics, Lanzhou university, Lanzhou 730000,{2. 4. Department of Applied physics, xi’an Jiaotong university, xi’an 710049,{2. 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 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.

Thermal decomposition of Pr[（C5H8NS2.3(C12.8N2.]

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Science china Chemistry 2005年第S1期48卷 83-87页

作者： GUO Pengjiang,JIAO Baojuan,CHEN Sanping,HU Rongzu,GAO Shengli & SHI Qizhen Department of Chemistry,northwest university Shaanxi Key Laboratory of Physico-lnorganic Chemistry,xi'an {2.,china Department of Mathematics,northwest university,xi'an {2.,china xi'an modern Chemistry Research Institute,xi'an 710065,china NW Univ xian Dept Chem Shaanxi Key Lab Physicoinorgan Chem Xian 710069 Peoples R China NW Univ xian Dept Math Xian 710069 Peoples R China xian modern Chem Res Inst Xian 710065 Peoples R China

The thermal behavior of the complex Pr[(C5H8NS2.3(C12.8N2.] in a dry nitrogen flow was examined by TG-DTG analysis. The TG-DTG investigations indicated that Pr[(C5H8NS2.3-(C12.8N2.] was decomposed into Pr2.3 and deposited carbon in one step where Pr2.3 predominated in the final products. The results of non-isothermal kinetic calculations showed that the decomposition stage was the random nucleation and subsequent growth mechanism (n = 2.3), the corresponding apparent activation energy ?was 115.89 kJ·mol-1 and the pre-expo-nential constant ln[A/s] was 7.8697. The empirical kinetics model equation was proposed as/(α) =3/2.1-α)[-ln(1-α)]1/*** X-ray powder diffraction patterns of the thermal decomposition products at 800℃under N2.atmosphere show that the product can be indexed to the cubic Pr2.3 phase. The transmission electron microscopy (TEM) of the final product reveals the particle appearance of a diameter within 40 nm. The experimental results show that the praseodymium sulfide nanocrystal can be prepared from thermal decomposition of Pr[(C5H8NS2.3(C12.8N2.].

关键词： Pr[(C5H8NS2.3(C12.8N2.] thermal analysis kinetics noncrystal characteristics

X-ray spectra induced by ^(12.)Xe^(q+) impacting the metal surface

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Science china(physics,Mechanics & Astronomy) 2008年第1期51卷 82-89页

作者： ZHANG xiaoAn 1,2.,xiAO GuoQing 1 ,YANG ZhiHu 1 ,CHEN xiMeng 3 ,ZHAO YongTao 1 , LI FuLi 4 ,WANG Li 1,2.,CUI Ying 3 ,ZHANG HongQiang 3 &ZHAN WenLong 1 1Institute of modern physics,Chinese Academy of Sciences,Lanzhou 730000,{2. 2.epartment of physics,xianyang Normal university,xianyang 712.00,{2. 3Department of modern physics,Lanzhou university,Lanzhou 730000,{2. 4Department of Applied physics,xi’an Jiaotong university,xi’an 710049,{2. 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

Using the slow highly charged ions 12. Xe q+ (q=2.,2.,2.;initial kinetic T0≤4.65 keV/a.u.)to impact Au surface,the Au atomic Mαcharacteristic X-ray spectrum is *** result shows that as long as the charge state of projectile is high enough,the heavy atomic characteristic X-ray can be effectively excited even though the incident beam is very weak(nA magnitude),and the X-ray yield per ion is in the order of 10-8and increases with the kinetic energy and potential energy of *** measuring the Au Mα-X-ray spectra,Au atomic N-level lifetime is estimated at about 1.33×10-18s based on Heisenberg uncertainty relation.

关键词： slow highly charged ions characteristic X-ray level lifetime

DFT Thermodynamic Research of the Pyrolysis Mechanism of the Carbon Matrix PrecursorTol uene for Carbon Material

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Chemical Research in Chinese Universities 2001年第2期17卷 219-225页

作者： WANG Hui, YANG Hai-feng, RAN xin-quan WEN Zheng-yi and SHI Qi-zhen (Chemistry Department, modern physics Institute and, Key Laboratory of physics Inorganic Chemistry of Shan-xi Province, northwest university, xi’an 710069, P. R. china) NW Univ xian Dept Chem Xian 710069 Peoples R China NW Univ xian Inst Modern Phys Xian 710069 Peoples R China NW Univ xian Key Lab Phys Inorgan Chem Shan Xi Province Xian 710069 Peoples R China

Based on the experiments, the standard enthalpy△H■of the possible pyrolysis reactions of the carbon matrix precursor toluene was investigated by means of DFT method UB3LYP/ 3-2.G *(based on semi-empirical method UAM1 and ab initio method UHF/3-2.G*). The com- putation results with UB3LYP/3-2.G* coincide with the experimental values well. Then, the mechanism for all types of the pyrolysis reactions of toluene was studied by UB3LYP/3-2.G * The geometries of the reactant and the product radicals were optimized, meanwhile, the standard thermodynamic parameters of the pyrolysis reaction at different temperatures (2.8, 773, 843, 963 and 1 073 K) were calculated. The thermodynamic computation result shows that when the pyrolysis temperature of toluene is lower than 963 K, the reaction path supported by thermody- namics is that the C-H bond of the methyl on the benzene ring breaks and bitoluene form, while the temperature increases (about 1 073 K), the thermodynamic calculation result turns to support the reaction path producing phenyl radicals and methyl radicals. This mechanism is in accord with the experiments.

关键词： Carbon/carbon composites Toluene Pyrolysis mechanism UB3LYP/3-2.G

AN AB INITIO SORBIE-MURREL POTENTIAL ENERGY SURFACE OF CARBON DISULFIDE

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Chinese Chemical Letters 1995年第5期6卷 411-414页

作者： Yu Bin WANG xin Ji HONG Zhen Yi WEN(Institute of modern physics,{2., xian 710069) NW Univ xian Inst Modern Phys Xian 710069 Peoples R China

In this letter ab initio electronic structure calculations are performed for extensive geometries Of CS2. A newly written program is used to fit the computed energies into the Sorbie-Murrel function, whose contour plo... 详细信息

关键词： AB AN AB INITIO SORBIE-MURREL POTENTIAL ENERGY SURFACE OF CARBON DISULFIDE