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分子反应动力学     
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  molecular reaction dynamics
     Study on Molecular Reaction Dynamics for Pu(~7F_g)+H_2(X~1∑_g~+,0,0)
     Pu(~7F_g)+H_2(X~1∑_g~+,0,0)的分子反应动力学
短句来源
     Molecular Reaction Dynamics for Pu(~7Fg)+CO(X~1Σ~+,0,0)
     Pu(~7Fg)+CO(X~1Σ~+,0,0)的分子反应动力学
短句来源
     Molecular Reaction Dynamics for Al+H_2
     Al+H_2的分子反应动力学研究
短句来源
     Molecular reaction dynamics for the collision O(~1D)+H_2(X~1Σ~+_g)(v=0,j=0)→O+OH(v′,j′) has been calculated based on the analysis of potential energy function for OH_2 using the Monte Carlo quasi-classical trajectory approach.
     基于多体展式方法所导出的OH2分析势能函数,用准经典的MonteCarlo轨迹方法对O(1D)+H2(X1Σ+g)(v=0,j=0)→H+OH(v′,j′)的分子反应动力学过程进行了计算.
短句来源
     Theoretical study on molecular reaction dynamics of the U+CO system
     U+CO体系的分子反应动力学研究
短句来源
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  molecular reaction dynamic
     Molecular Reaction Dynamic for Al (2~P_u ) + H_2 (X1~∑_g~+)
     Al(2~P_u)+ H_2(X1~∑_g~+)的分子反应动力学
短句来源
     MOLECULAR REACTION DYNAMIC FOR N( 4S u )+CH( a 4∑ - )
     N(~4S_u)+CH(a~4∑~-)体系的分子反应动力学研究
短句来源
     The molecular reaction dynamic process for O( 3P g )+PuO(0,0) and Pu ( 7F g )+O 2(0,0) have been studied theoretically using Monte-Carlo quasi-classical trajectory approach.
     基于PuO2分子(X5Σ+g)的多体展式分析势能函数,用准经典的Monte-Carlo轨迹法研究了O(3Pg)+PuO(0,0)和Pu(7Fg)+O2(0,0)的分子反应动力学过程。
短句来源
     The atomic and molecular reaction dynamic processes for the reaction systems of D+OT, T+OD and O+DT have been studied based on the present potential energy function.
     根据势能函数研究D+OT、T十OD和O+DT体系的准经典分子反应动力学过程.
短句来源
     Potential and Molecular Reaction Dynamic of Pu Compound Molecules and Molecular Ions
     钚化合物分子及分子离子的势能函数和分子反应动力学
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  molecule reaction dynamics
     The Calculational Simulation of Molecule Reaction Dynamics
     分子反应动力学计算机模拟
短句来源
     Molecule reaction dynamics is a science of studying microcopic feature and mechanism of chemical reaction in molecular and atomic level.
     分子反应动力学是在分子水平上研究化学反应微观动态和机理的一门学科。
短句来源
     In this article, we introduced a new development in the study of molecule reaction dynamics, the experiment is conducted in a bulb which is one of the two main means in the study of molecule rection dynamics. We sumed the base of theory and conditions of the experiment;
     介绍了研究分子反应动力学的两大主要实验方法之一的气室法,在研究有热原子参与的反应方面所取得的新进展,讲述了此方法“新用”的理论依据及相应的实验条件,至此,可以获得对分子反应动力学更精细的信息,例如,态-态分辨的微分反应截面,并对两大方法(气室法和气束法)进行了“现代”对比。
短句来源
  molecular reactive dynamics
     With development of experimental technology and theoretical method, molecular reactive dynamics has made large progress and the dynamical research has gone deep into state-to-state levels. However, workload will intensely increase with system freedom degrees, and nowadays, this will lead to the calculational difficulty on reaction for strict quantum theory beyond four atoms.
     自二十世纪六十年代以来,随着实验技术和理论研究的相互影响、相互促进,分子反应动力学研究已取得很大进展,并逐渐深入到了态-态化学反应过程。
短句来源

 

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      molecular reaction dynamics
    Molecular reaction dynamics of Cl + H2 (D2) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method.
          
    Molecular reaction dynamics of Cl + H2 (D2) has been studied on the latest analytical potential energy surface called BW3 using the Monte Carlo quasi-classical trajectory method.
          
      molecule reaction dynamics
    Chen, in Unimolecular and Bimolecular Ion-Molecule Reaction Dynamics, edited by C.
          
      其他


    The rate of dehydrogenation of ethylbenzene to styreneton 11# catalyst has been investigated employing integral reactor techniques under temperature 600℃ LHSV 0.5-2.5,H2O/EtPh=1~5.Experimental data have been interpreted on the basis of a kinetic model-two site adsorption urn-molecular reaction.It has also dealt with the suitable conditions for production and the probable way for the fonmation of by-products.

    本文研究了11~#催化剂上乙苯脱氢制苯乙烯的反应动力学。采用流动法积分反应器,在600℃、空速0.5~2.5、水/乙苯=1~5范围内测定其动力学数据。导出简单的幂次动力学方程和双位吸附单分子反应动力学方程。并讨论了工业生产中选用的反应条件与付产物产生的可能途径。

    In this paper, the IRC approach wich is a rosently developed now mothed for study of chemical reactions. At the same time the reaction mechanism for dehydrecenation reaction and isomerizction reaction of thiefemaldehyde was studied by means of IRC method. The reaction orgodogeraphy of CH_2S unimolecular reactions was analyzed by abinitio Mo calcalations on the 4—31G beasis set.2From those theoretical results tho kinetical factors and quantities of RRKM theory were calculated. Furthormore the relation for IRC...

    In this paper, the IRC approach wich is a rosently developed now mothed for study of chemical reactions. At the same time the reaction mechanism for dehydrecenation reaction and isomerizction reaction of thiefemaldehyde was studied by means of IRC method. The reaction orgodogeraphy of CH_2S unimolecular reactions was analyzed by abinitio Mo calcalations on the 4—31G beasis set.2From those theoretical results tho kinetical factors and quantities of RRKM theory were calculated. Furthormore the relation for IRC method and unimolorular reaction statistical theory was discussed.

    本文综述了内禀反应坐标(LEC)方法的基本设想及其基本方程的意义和适用性。并以甲硫醛分子异构化反应和脱氢反应这一典型性的单分子反应过程为侧在4—31G基函数上用量子化学从头计算法做了IRC解析。得到了各反应途经过渡态结构,反应势能曲线,反应活化能和反应热,做出相应的反应路振动分折。由得出的数据计算了各反应的频率因子A值和反应活化熵ΔS~+值以及估算了各反应的速度常数k值,并将结果与甲醛分子单分子过程做了对此。讨论了单分子反应中异构化过程与分解过程竞争中能量因素与结构因素与反应活化性的关系丰富了单分子反应动力学理论。

    In this article the progress in reaction dynamics by molecular beams including the developments and present status of the techniques of precollision reagent state selection and postcollision product state analysis, the theoretical methods of reaction dynamics, the advances of atom-molecule reaction dynamics, and the molecule-molecule reaction dynamics are discussed. The trends of reaction dynamics and prospects of its applications are also discussed.

    本文评述分子束反应动力学的进展。首先评述碰撞前反应物的态选择技术,碰撞后反应物的态分析技术,和反应动力学的理论方法和现状;然后评述原子-分子反应动力学和分子-分子反应动力学的进展;最后指出反应动力学的发展趋势和应用前景。

     
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