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transition state theory
相关语句
  过渡态理论
     TRANSITION STATE THEORY CALCULATIONS ON SELECTED-STATE REACTION CROSS SECTIONS OF H+O_2 (n_0,j_0)→HO+0 AND C+H_2 (n_0,j_0)→CH+H
     H+O_2(n_0,j_0)→HO+O及C+H_2(n_0,j_0)→CH+H体系选态反应截面的过渡态理论计算
短句来源
     The Study of Variational Transition State Theory on the Reactions, Cl+HBr, Cl+DBr, Br+HI and Br+DI
     变分过渡态理论对Cl+HBr,Cl+DBr,Br+HI及Br+DI反应的研究
短句来源
     STUDY OF VARIATIONAL TRANSITION STATE THEORY FOR ELEMENTARY REACTION O(~1D) +CS(~1Σ+)→CO(~1Σ~+) +S(~1D)
     基元反应O(~1D)+CS(~1∑~+)→CO(~1∑~+)+S(~1D)的变分过渡态理论研究
短句来源
     Variational Transition State Theory Studies on the Systems OCS,CO_2 and CS_2
     变分过渡态理论对OCS、CO_2、CS_2体系的研究
短句来源
     VARIATIONAL TRANSITION STATE THEORY FOR REACTION RATE OF O(~3P) +HI→OH + I
     变分过渡态理论对O(~3p)+HI→OH+I反应速率常数的研究
短句来源
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  过渡状态理论
     The effects of β methyls and β ethyls on the isomerization reaction of porphine are studied by using AM1 MO method and transition state theory.
     用 AM1MO方法和过渡状态理论研究了 β-甲基和 β-乙基对卟吩异构化反应的影响 .
短句来源
     Summary of Application And Evolution of the Transition State Theory
     过渡状态理论的发展及应用综述
短句来源
     The mechanism of the condensation of taurine with thiophenolaldehyde to form Schiff base was simulated with density functional theory (B3LYP), 6-31G** basic group. From the computation results, the rate constant of the reaction was obtained by transition state theory.
     用密度泛函理论(B3LYP)在6-31G**基组水平上,对牛磺酸与噻吩甲醛缩合生成Schiff碱的反应机理进行了模拟计算,并利用计算结果按过渡状态理论计算出反应的速率常数.
短句来源
     The effects of m ( p nitrophenyl), m phenyl and m ( p methylphenyl) on the isomerization reaction of porphine are studied by using AM1 MO method and transition state theory.
     用AM1MO方法和过渡状态理论研究了meso 对硝基苯、meso 苯和meso 对甲苯对卟吩异构化反应的影响 .
短句来源
     Three Statistical Treatments of Transition state Theory
     过渡状态理论统计方法
短句来源
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  “transition state theory”译为未确定词的双语例句
     The rate constants of the title reaction were calculated by the conventional transition state theory with wigner correction in a wide temperature range 200~2000K. At 298K,the total rate constants of the two reactions were 2.09×10-15 and 1.75×10-14 cm3·molecule-1·s-1.The branching ratios of the both oxygen-atom transfer reactions were 100%.
     低温时氧转移反应占绝对优势,298 K时DMSO与XO(X=Cl,Br)两个反应体系的总速率常数分别为2.09×10-15和1.75×10-14cm3.molecu le-1.s-1,氧转移反应分支比均为100%。
短句来源
     Rate constants of the isomerization reaction were evaluated within the temperature range of 200-1773 K by the classical transition state theory. The rate constant was 1.99×10~(-11) s~(-1) and the equilibrium constant was 1.00×10~5 at 298 K.
     298K时速率常数为1.99×10-11s-1,平衡常数为1.00×105;
短句来源
     The relativistic Dirac-Fock-Slater (DFS) method was used in calculating the energies of Kα, Kβ and Hβ X-rays for the iron groud atoms. The Calculations were also carried out by taking account of the Slater's transition state theory.
     本文应用相对论的Dirac—Fock—Slater方法,对铁族Sc,Ti,V,Cr,Fe,Co,Mn和Ni八种原子的K_α,K_β和H_β的八条X—射线能量进行了数值计算。
短句来源
     The reaction mechanism of the 1,3-dipolar cycloaddition of 5-(1-menthyloxy)-2(5-H)-furanone with nitrone system has been investigated theoretically by using AMl MO method and transition state theory. The geometries of various critical points of the reaction pathway were optimized on the potential energy surface.
     选取模型化合物,用AMl MO方法从理论上研究了手性的5-(L-盖氧基)-2(5—H)-呋喃酮与偶极硝酮体系环加成反应的机理。
短句来源
     This essay has dicused about the physical model of the potential energy surface of the transition state theory in relation detail.
     本文较详细地讨论了过渡状态的势能面物理模型。
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  transition state theory
The rate constants were not in any disagreement with transition state theory.
      
The translational and rotational motions of molecules were described in terms of the transition state theory for nonideal reaction systems, which took into account the influence of neighboring molecules on the height of the activation barrier.
      
The migration of particles is described in terms of the transition state theory.
      
This dependence is difficult to explain in the framework of the accepted transition state theory.
      
A variant of the Kac-Zwanzig model is used to test the prediction of transition state theory (TST) and variational transition state theory (VTST).
      
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The energy levels of C_6O_2H_2,C_2O_2H_2F_2,C_6O_2H_2(OH)_2and C_6O_2H_2(NH_2)_2 have been calculated by SCF-X_α-SW method.The first ionization energies of these molecules and the photoelectron spectrum of C_6O_2H_4 have also been computed by the same method with the transition state theory.The results are in good agreement with experimental data.The two unusual long bonds in these molecules have been explained by the charge distributions obtained by using SCF-X_α-SW method with a charge-partitioning algorithm....

The energy levels of C_6O_2H_2,C_2O_2H_2F_2,C_6O_2H_2(OH)_2and C_6O_2H_2(NH_2)_2 have been calculated by SCF-X_α-SW method.The first ionization energies of these molecules and the photoelectron spectrum of C_6O_2H_4 have also been computed by the same method with the transition state theory.The results are in good agreement with experimental data.The two unusual long bonds in these molecules have been explained by the charge distributions obtained by using SCF-X_α-SW method with a charge-partitioning algorithm.

本文用多重散射 X_a 方法计算了2,5二取代苯醌系列中的 C_6O_2H_4,C_6O_2H_2F_2,C_6O_2H_2(OH)_2和 C_6O_2H_2(NH_2)_2的能级,用过渡态理论计算了这些分子的第一电离能及苯醌分子的电子能谱,其结果与实验值符合得很好,用电荷分割方法计算了这些分子的电荷分布,进而解释了醌环上出现的两个特别长键的现象.

In this paper an equation of reaction speed determined by the experiment is deduced for the eomposition of the activated complex from the basic assumption of transition-state theory together with the basic properties of thermodynamic equilibrium and of the rate-deter-mining step, and also a betailed biscussion is made on the important information and its use provided in exploring anb buil ding the mechanism of chemical reaction.

本文从过渡态理论的基本假设出发,结合热力学平衡和反应速度控制步骤的基本性质,导出由实验确定的反应速度方程来推算该反应活化络合物组成的方法。本文还较详尽地讨论了该法在探索和建立化学反应机理中提供的重要信息及其应用。

This essay has dicused about the physical model of the potential energy surface of the transition state theory in relation detail. First of all, it begins with the potential surface of the simplest H-H-H system, and analyses the detailed microcosmic of H+H_2 reaction and corresponding energy change, then explains the major characteristics of the potential surface through diagram. In the meantime, the essay has made the essence of activation energy clear, and has discussed the forming of activated complex...

This essay has dicused about the physical model of the potential energy surface of the transition state theory in relation detail. First of all, it begins with the potential surface of the simplest H-H-H system, and analyses the detailed microcosmic of H+H_2 reaction and corresponding energy change, then explains the major characteristics of the potential surface through diagram. In the meantime, the essay has made the essence of activation energy clear, and has discussed the forming of activated complex and the resolved style of it. Secondly, the essay inguires into the more complicated aclractive surface and repulsive surface. At last, it points out the model's merits and faults and application.

本文较详细地讨论了过渡状态的势能面物理模型。首先从最简单的H—H—H体系的势能面入手,分析了H+H_2反应的详细微观机理及能量变化情况,并且图示了该反应势能面的主要特点,同时阐明了活化能概念的本质,着重讨论了活化络合物的形成与分解方式,然后对较复杂的排斥势能面及吸引势能面进行了探讨,最后指出了该物理模型的优缺点及应用。

 
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