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transition state theory
相关语句
  过渡态理论
    THE TRANSITION STATE THEORY OF CHEMICAL REACTION RATE
    化学反应速率的过渡态理论
短句来源
    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
    Studies on the State-Selected Reaction of H+H2(v) and Its Isotopic Analogues by Variational Transition State Theory
    变分过渡态理论对H+H_2及其同位素选态反应的研究
短句来源
    TUNNELING CORRECTED TRANSITION STATE THEORY
    隧道效应修正的过渡态理论
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
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  过渡状态理论
    THE POTENTIAL ENERGY SURFACE——THE PHYSICAL MODEL OF THE TRANSiTiON STATE THEORY
    势能面—过渡状态理论的物理模型
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 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
    The viscosity B coefficlents and partial molar volumes of KI inN-Formylmorpoholine solutions at infinite dilution have been calculated. The experimental results showthat KI is a structure-breader for N-Formylmonpholine. The influence of Kl on the properties of solu-tions was discussed and the activation parameters of Viscous flow of KI in N-Formylmorpholine wereobtained with the transition state theory of fluid.
    本文在298.15、308.15、318.15及328.15K下测定了kI+甲酰吗啉(简称NFM,溶液的密度及粘度数据,计算了在无限稀释条件下,KI在NFM中的粘度B系数及偏摩尔体积,讨论了KI的引入对NFM结构的影响,并应用流动过渡状态理论计算了KI在NFM中的流动活化参数。
短句来源
    The reaction mechanism of 7-methoxy-5-ethenyl-octanitrile oxide cycloadditions have been studied with the molecular orbital AM1 method and transition state theory. The result showed that the titled compound generates the two stereoisomers(P a and P s)via transition states TS a and TS s respectively. The stereoselectivity was determined by the ratio of the rate constants of two reactions.
    用过渡状态理论和量子化学 AM1方法 ,对 7-甲氧基 -5 -烯 -辛腈氧化物环加成反应机理进行了研究 ,结果表明 ,存在得到 2种产物的平行反应 ,由于 2个反应的速率常数比相差不大 ,得到反式产物和顺式产物比例为 70∶ 30 ,与实验产率比值 5 8∶ 4 2相比 ,结果基本一致 .
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
    Chapter 3 introduced the contents about the transition state theory. Chapter 4 was the emphasis of the thesis, in which we represented how to extend the theory of constructing triatomic molecular PES by Lie algebraic method to the reactive system. Taking examples of reactive systems Cl+Na2, NH+H.
    本文以直线型反应体系Cl+Na_2、H+NH、Sr+HF以及弯曲型反应体系H+O_2为例,对它们的势能面进行了拟合,求出了势能面的解析式,并画出了势能面的等高线图。
短句来源
    In th first chapter, Ab initio methods , density functional theory and transition state theory were briefly introduced.
    第一章中我们简单对从头算方法理论方法,密度泛函理论方法和过渡态速率理论方法进行了简单的介绍。
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。
短句来源
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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.

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。

This paper reviews the theory of aromatie transition state wherein Huokel-Mobius system are incorporated in a unified energy formula. The extended applicability of the aromatic trans-ition state theory are shown by using it to explain a number of diversified reactions via pe-rcyclic transition state other than typical percyclic reactions. The relationship between the aromatic transition state theory and Woodward-Hoffmann generalization are also discussed.

本文概述了芳香过渡态理论及其发展,把Huckel-Mobius体系统一在同一能量表达式中。通过芳香过渡态理论对周环反应和对其它经环状过渡态进行的反应的解释,探讨了它的应用范围,从而体现该理论的普遍意义。本文还讨论了芳香过渡态理论和woodward-Hoffmann定则的关系。

 
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