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The kink-soliton and antikink-soliton in quasi-one-dimensional nonlinear monoatomic lattice

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Science china(Physics,Mechanics & Astronomy) 2005年第2期48卷 150-157页

作者： XU Quan1 & TIAN Qiang2.1. Scientific and Technological Office, Daqing Teacher College, Daqing 163712. china 2. {4. of Physics , Beijing {2. university, Beijing 100875, china Scientific and Technological Office Daqing Teacher College Daqing China department of Physics Beijing Normal University Beijing China

The quasi-one-dimensional nonlinear monoatomic lattice is analyzed. The kink-soliton and antikink-soliton are presented. When the interaction of the lattice is strong in the x-direction and weak in the y-direction, the two-dimensional (2.) lattice changes to a quasi-one-dimensional lattice. Taking nearest-neighbor interaction into account, the vibration equation can be transformed into the KPI, KPII and MKP equation. Considering the cubic nonlinear potential of the vibration in the lattice, the kink-soliton solution is presented. Considering the quartic nonlinear potential and the cubic interaction potential, the kink-soliton and antikink-soliton solutions are presented.

关键词： two-dimensional nonlinear lattice, quasi-one-dimensional nonlinear lattice, kink-soliton, antikink-soliton.

Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

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Science china Chemistry 2004年第5期47卷 373-380页

作者： SUN Chengke1,2. ZHAO Hongmei1 & LI Zonghe1 1. department of Chemistry, Beijing normal {2., Beijing {4., china 2. department of Chemistry, Qujing normal College, Qujing 655000, china Dept. of Chem. Beijing Normal Univ. Beijing 100875 China Dept. of Chem. Qujing Normal Coll. Qujing 655000 China

The thermal decomposition mechanisms of azoisobutyronitrile (AIBN) in the ground state have been investigated systematically. Based on the potential energy surfaces (PES) of various possible dissociation paths obtained using the semiempirical AM1 method with partial optimization, the density function theory B3LYP/6-311G* method was employed to optimize the geometric parameters of the reactants, the intermediates, the products and the transition states, which were further confirmed by the vibrational analysis. The obtained results show that the re- action process of the two-bond (three-body) simultaneous cleavage Me2.CN)C─ N=N─ C(CN)Me2. 2.e2.CN)C?+N2.is much more favorable than the reaction process of the two one- bond asynchronous cleavage Me2.CN)CN=N─C(CN)Me2.? Me2.CN)CN=N?+ Me2.CN)C?? Me2.CN)C?+ N2. It was suggested that the electron shrinking effect of double bond (─N=N─) in AIBN and the stabilities of the Me2.CN)C?radical as well as N2.molecule are main factors of leading to the reaction proceeding in the former pathway. The calculation results were consistent with all the experimental facts.

关键词： azoisobutyronitrile, radicals, thermal decomposition, density function theory (DFT).

Existence of the solutions and the attractors for the large-scale atmospheric equations

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Science china Earth Sciences 2006年第6期49卷 650-660页

作者： HUANG Haiyang1 & GUO Boling2.1. department of Mathematics, Beijing normal {2., Beijing {4., china 2. Institute of Applied Physics and Computational Mathematics, Beijing 100080, china department of Mathematics Beijing Normal University Beijing China Institute of Applied Physics and Computational Mathematics Beijing China

In this paper, firstly, the proper function space is chosen, and the proper expression of the operators is introduced such that the complex large-scale atmospheric motion equations can be described by a simple and abstract equation, by which the definition of the weak solution of the atmospheric equations is made. Secondly, the existence of the weak solution for the atmospheric equations and the steady state equations is proved by using the Galerkin method. The existence of the non-empty global attractors for the atmospheric equations in the sense of the Chepyzhov-Vishik’s definition is obtained by constructing a trajectory attractor set of the atmospheric motion equations. The result obtained here is the foundation for studying the topological structure and the dynamical behavior of the atmosphere attractors. Moreover, the methods used here are also valid for studying the other atmospheric motion models.

关键词： atmosphere equations, weak solution, trajectory attractor, global attractor, equilibrium.

Density functional study on enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine

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Science china Chemistry 2006年第4期49卷 296-307页

作者： LI Ming1, ZHENG Wenxu2.& TIAN Anmin2.1. department of Chemistry, Southwest-china {2. university, Chongqing 4.0715, china 2. department of Chemistry, Sichuan university, Chengdu 610064. china department of Chemistry Southwest-China Normal University Chongqing China department of Chemistry Sichuan University Chengdu China

The enantioselective reduction of keto oxime ether with borane catalyzed by oxazaborolidine is discussed by the density functional theory (DFT) method. The main intermediates and transition states for this reaction are optimized completely at the B3LYP/6-31g(d) level, and the transition states are verified by vibrational modes. As shown, the chirality-controlled steps for this re- action are the hydride transfer from borane to carbonyl carbon and oxime carbon of keto oxime ether, and the chirality for the reduced products is determined in these two reaction steps. In all examined reaction paths, the first hydride is transferred via a six-membered ring and the second hydride via a five-membered ring or a four-membered ring.

关键词： keto oxime ether, oxazaborolidine, enantioselective reduction, DFT.

Density-functional formula for strongly correlated systems

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Progress in Natural Science:Materials International 2005年第5期15卷 395-401页

作者： WANG Huaiyu1*, HAN Rushan2.and CHEN Nanxian1(1. department of Physics, Tsinghua university, Beijing 100084.{2. 2. department of Physics, Peking university, Beijing 100871,{2.) Dept. of Phys. Tsinghua Univ. Beijing 100084 China Dept. of Phys. Peking Univ. Beijing 100871 China

Density functional method is applied for strongly correlated systems. Based on the assumption that the systems are composed of electrons in singly-occupied orbitals and those in doubly-occupied orbitals, a set of self-consistent equations are obtained by standard variation procedure. The equations consist of two parts. One part is to solve the wave functions of the electrons in singly-occupied orbitals and the other is to solve the wave functions of the electrons in doubly-occupied orbitals. The physical meanings of the terms appearing in the equations are discussed.

关键词： density-functional theory strongly correlated systems doubly-occupied orbital two-particle wave function self-consistent equations.

An equality on Hochschild homology groups

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Chinese Science Bulletin 1997年第8期42卷 624-627页

作者： ZHANG Pu and LIU Shaoxue1. department of Mathematics, university of Science and Technology of{2., Hefei 2.002.,{2. 2. department of Mathematics, Beijing normal university, Beijing 100875,{2. department of Mathematics University of Science and Technology of China Hefei China department of Mathematics Beijing Normal University Beijing China

LET A be finite-dimensional algebra over field k,and Ae the enveloping algebra of A,i.e.Ae=A kAop,where Aop is the opposite algebra of *** A-bimodule has a natural left Ae-module structure as follows:

关键词： finite-dimensional algebra Hochschild homology groups dimensions.

Approach to synthesis of novel chiral 3-chloro-2.5H)- furanone and its application in asymmetric reactions

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Chinese Science Bulletin 2000年第8期45卷 711-716页

作者： HUANG Hui & CHEN Qinghua1. department of Chemistry, Tonghua Teacher’s College, Tonghua 134.02. china 2. department of Chemistry, Beijing normal university, Beijing 100875, china department of Chemistry Tonghua Teacher’s College Tonghua China department of Chemistry Beijing Normal University Beijing China

The synthetic method of the novel chiral synthon, 5-/-menthyloxy-3-chloro-2.(5H)-furanone 5a and its application in asymmetric reactions were investigated. 5a is easily obtained in highly optical purity, and acts as a stable acceptor of Michael addition with oxygen nucleophiles in tandem double Michael addition / internal nucieophilic substitution to offer the spiro-cyclopropane derivative containing four stereogenic centers 8, which it is difficult to obtain by routine methods. The synthetic methods for 5a and 8 are reported in detail and the new compounds are identified on the basis of their analytical data and spectroscopic data, such as UV, IR, H NMR,13 C NMR, MS and elementary analysis. The absolute configuration of the interesting spiro-cyclopropanes, spiro [1-chloro-4.(/-menthyloxy)-5-oxo-6-oxa-biscyclo[3.1.0]hexane-2.3i(4.-/-menthyloxy-5’-/-menthyloxy- butyrolactone)] 8 was established by X-ray crystallography. This result can provide important synthetic strategy in synthesis of some complex

关键词： new chiral synthon. 5-l-menthyloxy-3-chloro-2.(5H)-furanone absolute configuration spiro-cyclopropane derivative containing multiple chiral centers.

K-uniformly rotund spaces and k-uniformly smooth spaces

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Chinese Science Bulletin 1998年第2期43卷 92-95页

作者： Suyalatu 1 and WU Congxin 2.1. department of Mathematics,Inner Mongolia normal {2., Huhhot 01002., china 2. department of Mathematics, Harbin Institute of Technology, Harbin 150006, china department of Mathematics Inner Mongolia Normal University Huhhot China department of Mathematics Harbin Institute of Technology Harbin China

The conception of k_uniform smoothness (KUS) is introduced. It is the extension of the conception of uniform smoothness. It is proved that the k_uniform smoothness and Sullivan’s K_uniform rotundity (KUR) are the daul notions. X+* is a KUR space if and only if X is a KUS space, X+* is a KUS space if and only if X is a KUR space. If X is a KUS space, then X is a (K+1)US space. It is also proved that the KUS space includes the Nan’s k_strongly smooth space.

关键词： K_uniform smoothness K_uniform convexity.

The influence of laser pulse on the photoabsorption spectra of Li atom in strong external field

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Science china(Physics,Mechanics & Astronomy) 2006年第2期49卷 178-186页

作者： WANG Dehua1 & LIN Shenglu2.1. School of Physics and Electronic Engineering, Yantai normal university, Yantai 2.4.2.,{2. 2. department of Physics, Shandong normal university, Jinan 2.0014.{2. School of Physics and Electronic Engineering Yantai Normal University Yantai China department of Physics Shandong Normal University Jinan China

Using the time-dependent perturbation theory and the calculation formula of the single- and double-pulse absorption spectra of the atom in strong external fields, we calculate the single- and double-pulse absorption spectra of Li atom in strong magnetic field for different pulse widths. The results show that a pulse of some width can reduce the contribution of the short period closed orbits and eliminate the contribution of the long period orbits. Compared with the single-pulse absorption spectra, we found that for some phase differences, the double-pulse laser absorption spectra are strengthened; while for others, they are reduced. Therefore, we can use the pulse laser to control the oscillation of the absorption spectra and obtain the optimization object.

关键词： laser pulse closed orbit absorption spectra.