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transition state structures
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  过渡态结构
     The transition state structures and the potential energy ourves have been determined, and the activation energies, reaction heats, the aotivation entropies, and reactional frequency factors have been obtained on the RHF/4-31G level.
     在RHF/4-31G水平上确定了反应的过渡态结构和势能变化曲线,得到了活化能、反应热、频率因子和活化熵等物理量.
短句来源
     We have determined the potential energy surface and the transition state structures, and obtained the activation energies, activation entropies, frequency factors, tunnel effect coefficients and rate factors on the RHF/4-31G basis set.
     在RHF/4-31G水平上确定了反应的势能面和过渡态结构,得到了活化能、活化熵、频率因子、随道效应系数和速率常数等物理量。
短句来源
     The transition state structures were further confirmed by calculating the analytical force constant matrix.
     对过渡态结构都用分析力常数矩阵计算进行了确证。
短句来源
     The results show that the m/z183 and 184 ions have several transition state structures,such as diphenyl methane derivative, a - bond structure formed between toluene and tropylium, π- complex formed between toluene radical ion and toluene and π - complex consisted of benzyl ion and toluene.
     m/z 183和184离子碎裂反应具有多种过渡态结构,如二苯基甲烷衍生物结构、(艹卓)(钅翁)离子与甲苯形成的共价键结构、甲苯自由基离子与甲苯分子形成的π-配合物结构和苄基离子与甲苯形成的π-配合物结构.
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  “transition state structures”译为未确定词的双语例句
     Based on these results, further calculations of 32 minimum points and 28 transition state structures are performed using Gaussian 98 at B3LYP/6-31G(d) level, whereas MP2/6-31G(d,p), MP4/6-31G(d,p) and CCSD(t)/6-31G(d,p) are used for the high accuracy single point calculation.
     用Gaussian 98程序在B3LYP/6-31G(d)的水平上优化了28个过渡态和32个极小点结构,相应的高精度单点计算则分别在MP2/6-31G(d,p),MP4/6-31G(d,p)和CCSD(t)/6-31G(d,p)水平上进行。
短句来源
     On the basis of obtaining the full optimized geometries of the α、β、γ and ε polymorphs of HNIW, ten transition state structures were computed by QST2 method and confirmed by frequency analysis.
     在对其α、β、γ、ε四种晶型的几何结构进行全参数优化的基础上 ,运用QST2方法得到了1 0种过渡态构型 ,并通过振动频率分析予以确证。
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  相似匹配句对
     MODEL STATE TRANSITION OF PENDULUM
     摆渡问题的状态转移模型
短句来源
     state.
     state.
短句来源
     State and V. T.
     Stace和V.T.
     On the Aromatic Transition State Theory
     芳香过渡态理论及其应用
短句来源
     and transition phase.
     转变 ,并析出过渡相。
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  transition state structures
Complete geometry optimizations and calculations of vibrational frequencies were performed for all minima and transition state structures of these 12 systems.
      
Optimization of various transition state structures was then attempted.
      
Geometry optimization of transition state structures (first order saddle points) has proven to be a challenging problem in theoretical chemistry.
      
Optimization of transition state structures using genetic algorithms
      
Enantiomeric pairs occur among carborane isomers and among the transition state structures on pathways linking the isomers.
      
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In this paper, the transition state structure for the ring opening of ethylene oxide initiated by the trans attack of NH_2~- ion has been studied by ab initio MO method. The geometries of the reactants and product have been optimized by a variable metric method making use of the energy gradient technique. Using Powell's method, by minimization of the Euclidean norm σ of the gradients, the structure of the transition state was obtained. The structure of the transition state...

In this paper, the transition state structure for the ring opening of ethylene oxide initiated by the trans attack of NH_2~- ion has been studied by ab initio MO method. The geometries of the reactants and product have been optimized by a variable metric method making use of the energy gradient technique. Using Powell's method, by minimization of the Euclidean norm σ of the gradients, the structure of the transition state was obtained. The structure of the transition state has been further confirmed by finding out that there is one and only one negative eigenvalue of the foroe constant matrix. The vibration frequency correspending to the reaction coordinate is 821i om~(-1). The activation energy so calculated is 44.50kJ.mol~(-1). According be the geometries of transition state and product, it can be concluded that NH_2~- attacks ethylene oxide along the direction of the bent bond approximately. The interaction energy between the two reactants in the transition state has been decomposed with Morokuma's scheme. From the relative magnitudes of the energy components it can be seen that both the electrostatic energy and the charge transfer energy play important role in the transition state.

本文用SCF MO ab initio法研究了环氧乙烷与NH_2~-的亲核置换反应.用能量梯度优化方法(辅以可变尺度法)优化出了反应物与产物的平衡几何构型,与实验对应较好.用Powell的对梯度的Euclidean范数σ求极小的方法优化出了过渡态几何构型,并从过渡态的力常数矩阵求得了相应于反应坐标的频率为821icm~(-1),从而对求出的过渡态进行了确证.用STO-3G基组求出该反应的活化能为44.50kJ·mol~(-1).由过渡态和产物的几何构型得出NH_2~-基本上沿环氧乙烷的“弯键”方向进攻.将过渡态看成由变形后的反应物分子与进攻试剂形成的“超分子”,用Morokuma的能量分解方案对它们之间的相互作用能进行分解,得出了电荷迁移相互作用和静电相互作用在反应中都起重要作用的结论.

The ab initio calculations were performed on the reaction ergodography for the pyrolysis of methyl azide by the Intrinsic Reaction Coordinate (IRC) method. The potential energy hypersurface and transition state structure were determined at RHF/4-31G level. The IRC analysis indicates that the pyrolysis of methyl azide occured through a 1,2-H shift coupled to N2 elimination, but the N2elim-ination is prior to the 1,2-H shift. That is to say, such a reaction process is concerted but nonsyn-chronous. This...

The ab initio calculations were performed on the reaction ergodography for the pyrolysis of methyl azide by the Intrinsic Reaction Coordinate (IRC) method. The potential energy hypersurface and transition state structure were determined at RHF/4-31G level. The IRC analysis indicates that the pyrolysis of methyl azide occured through a 1,2-H shift coupled to N2 elimination, but the N2elim-ination is prior to the 1,2-H shift. That is to say, such a reaction process is concerted but nonsyn-chronous. This mechanism can well explain the temperature- dependence of pyrolysis of alkyl azides (H3C)2H(3-n)C-N3 (n=0-2) determined by PE spectra.

采用内禀反应坐标法完成了对甲基叠氮热解反应途径的微观动力学解析.结果表明甲基叠氮的热解是以伴随N_2消除后发生1,2-H迁移的协同方式完成的,属协同的非同步反应,此机制可解释(H_3C)nH_(3-n)C—N_3(n=0~2)烷基叠氮系列热解温度的光电子能谱结果.

The ab initio calcu lations have been performed on the reaction ergodography for the 1,2—H shift and inversion p(?)ocesses of methylenimine by the Intrinsic Reaction Coordinate(IRC) method. We have determined the potential energy surface and the transition state structures, and obtained the activation energies, activation entropies, frequency factors, tunnel effect coefficients and rate factors on the RHF/4-31G basis set. In addition, we have carried out the mode selective study on these two reaction processes....

The ab initio calcu lations have been performed on the reaction ergodography for the 1,2—H shift and inversion p(?)ocesses of methylenimine by the Intrinsic Reaction Coordinate(IRC) method. We have determined the potential energy surface and the transition state structures, and obtained the activation energies, activation entropies, frequency factors, tunnel effect coefficients and rate factors on the RHF/4-31G basis set. In addition, we have carried out the mode selective study on these two reaction processes. It suggested that the reaction coordinates (IRC) of 1,2-H shift and inversion processes be connected with the deformation modes of 1491 and 1192cm~(-1) in th(?)e methylenimine, respectively.

本文用内禀反应坐标法对甲亚胺向氨基卡宾转化的1,2-H迁移反应过程和其分子内翻转反应过程进行了从头计算理论研究。在RHF/4-31G水平上确定了反应的势能面和过渡态结构,得到了活化能、活化熵、频率因子、随道效应系数和速率常数等物理量。模式选择化学反应的研究结果表明:1,2-H迁移和分子內翻转反应的反应坐标(IRC)分别与甲亚胺分子中频率为1491和1192cm~(-1)的两个变形振动模式相对应。

 
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