检索结果-南通市图书馆

Theoretical study on thermal decomposition of azoisobutyronitrile in ground state

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

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 100875, china 2. department of Chemistry, Qujing normal College, Qujing 655000, china 1. department of Chemistry Beijing Normal University 100875 Beijing China 2. department of Chemistry Qujing Normal College 655000 Qujing 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).

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

在线全文

学校读者我要写书评

暂无评论

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. department of Physics , Beijing {2. university, Beijing 100875, china Scientific and Technological Office Daqing Teacher College Daqing 163712 China department of Physics Beijing Normal University Beijing 100875 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.

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

在线全文

学校读者我要写书评

暂无评论

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 100875, china 2. Institute of Applied Physics and Computational Mathematics, Beijing 100080, china 1. department of Mathematics Beijing Normal University Beijing 100875 China 2. Institute of Applied Physics and Computational Mathematics Beijing 100080 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.

Constraints on Cardassian universe from Gamma ray bursts

在线全文

学校读者我要写书评

暂无评论

Science china(Physics,Mechanics & astronomy) 2010年第9期53卷 1720-1725页

作者： WANG TaiShan1 & LIANG Nan2.1 department of Physics & Center for Astrophysics,Tsinghua university,Beijing 100084,{2. 2.department of astronomy,Beijing normal university,Beijing 100875,{2. 1. department of Physics & Center for Astrophysics Tsinghua University Beijing 100084 China2. Department of Astronomy Beijing Normal University Beijing 100875 China

Constraints on the original Cardassian model and the modified polytropic Cardassian model are examined from the recently derived 42.gamma-ray bursts(GRBs) data calibrated with the method that can avoid the circularity *** results show that GRBs can be an optional observation to constrain the Cardassian *** the GRBs data with the newly de-rived size of baryonic acoustic oscillation peak from the Sloan Digital Sky Survey(SDSS),and the position of the first acoustic peak of the Cosmic Microwave Background radiation(CMB) from Wilkinson Microwave Anisotropy Probe(WMAP),we find Ωm0=0.2.+0.02.0.02.n=0.06+0.07-0.08(1σ) for the original Cardassian model,and Ωm0=0.2.+0.2.-0.02.n=-0.09+0.2.-1.91,β=0.82.2.10-0.62.1σ) for the modified polytropic Cardassian model.

关键词： Cardassian Gamma ray burst Cosmic Microwave Background baryonic acoustic oscillation

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

在线全文

学校读者我要写书评

暂无评论

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 400715, china 2. department of Chemistry, Sichuan university, Chengdu 610064, china 1. department of Chemistry Southwest-China Normal University Chongqing 400715 China 2. department of Chemistry Sichuan University Chengdu 610064 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.

Dimension and measure theoretic entropy of a subshift in symbolic space

在线全文

学校读者我要写书评

暂无评论

Chinese Science Bulletin 1997年第14期42卷 1193-1196页

作者： CHEN Ercai and XIONG Jincheng1. department of astronomy, Nanjing {2., Nangjing 2.0093, china 2. department of Mathematics, South china normal {2., Guangzhou 510631, china department of astronomy Nanjing University Nangjing China department of Mathematics South China Normal University Guangzhou China

1 Definitions and resultsWITH the development of the theory of dynamical systems and fractal geometry, one provedthat symbolic dynamics is a powerful tool to study chaos and fractals. It is useful to study thefractal characteristics of symbolic dynamics. In the present note we shall point out the relationbetween the dimension and measure theoretic entropy of any subshift in symbolic space. Weprove here that the Bowen’s formula for Hausdorff dimension holds without Markov struc-ture. A variational principle for dimension is obtained.

关键词： symbolic space subshift measure theoretic entropy dimension.

OPTIMIZATION OF ADAPTIVE DIRECT METHOD FOR APPROXIMATE SOLUTION OF INTEGRAL EQUATIONS OF SEVERAL VARIABLES

在线全文

学校读者我要写书评

暂无评论

Acta Mathematica Scientia 2004年第2期24卷 228-234页

作者：马万房艮孙 departmentofMathematics BeijingNormalUniversityBeijing100875China

This paper determines the exact error order on optimization of adaptive direct methods of approximate solution of the class of Fredholm integral equations of the second kind with kernel belonging to the anisotropic So... 详细信息

关键词： Integral equations direct methods anisotropic sobolev classes

An equality on Hochschild homology groups

在线全文

学校读者我要写书评

暂无评论

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.

Theoretical study on the reaction mechanism of (CH3)3CO(.) radical with NO

在线全文

学校读者我要写书评

暂无评论

Science china Chemistry 2004年第4期47卷 289-294页

作者： ZHAO Hongmei1,2. LIU Kun1, SUN Chengke1 & LI Zonghe1 1. department of Chemistry, Beijing normal {2., Beijing 100875, china 2. department of Chemistry, Beihua {2., Jilin 132.13, china 1. department of Chemistry Beijing Normal University 100875 Beijing China 2. department of Chemistry Beihua University 132013 Jilin China

The reaction mechanism of (CH3)3CO? radical with NO is theoretically investigated at the B3LYP/6-31G* level. The results show that the reaction is multi-channel in the single state and triplet state. The potential energy surfaces of reaction paths in the single state are lower than that in the triple state. The balance reaction: (CH3)3CONO(CH3)3CO?+NO, whose potential energy surface is the lowest in all the reaction paths, makes the probability of measuring (CH3)3CO? radical increase. So NO may be considered as a stabilizing reagent for the (CH3)3CO? radical.

关键词： (CH3)3CO. radical DFT reaction mechanism NO