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先驱络合物
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  encounter complex
     1. Intermediate : For the electron transfer reaction, the Encounter Complex, also termed as the Precursor Complex, is the first stage of the ET reaction.
     1.遭遇络合物(Encounter Complex):在电子转移反应中,遭遇络合物(EC),又叫先驱络合物(Precursor Complex),是电子转移(Electron Transfer)过程的重要中间体。
短句来源
  “先驱络合物”译为未确定词的双语例句
     DFT/BLYP method is used to investigate theoretically the electron transfer (ET) reactions between M(Li,Na,Mg)-C6H6 and M+-C6H6 complexes in the gas phase.
     用密度泛函理论 (DFT/BLYP)在6 31G基组水平上研究了金属原子 苯与离子 苯配合物的气相电子转移过程 ,得到了M(Li,Na ,Mg) C6H6 和M+ C6H6 络合物以及它们之间电子转移过程中的先驱络合物的最优几何构型和电子结构.
短句来源
     The precursor complex has C6 symmetry,the distance between acceptor and donor is about 0.30~0.36 nm,which yields the bonding energy approximately 0.9~1.5 eV. It shows that there are relatively strong interactions between them.
     先驱络合物具有C6v对称性 ,给体与受体间距离在0.30~0.36nm ,络合物的稳定化能在0.9~1.5eV之间 ,表明两者间存在较强的相互作用.
短句来源
     DFT/BLYP method is used theoretically to investigate the electron transfer(ET) reactions between M(Li,Na,Mg)-C 6H 6 and M +-C 6H 6 complexes in the gas phase. The geometry optimization of the metal-benzene complexes and the encounter state in the process of ET reaction performed at 6-31G basis set level.
     用密度泛函理论 (DFT/BLYP)在 6 - 31G基组水平上研究了金属原子 -苯与离子 -苯配合物的气相电子转移过程 ,得到了M(Li,Na,Mg) -C6H6和M+-C6H6络合物以及它们之间电子转移过程中的先驱络合物的最优几何构型和电子结构 .
短句来源
  相似匹配句对
     On the Distortion of the Complex Compound
     试论络合物的畸变
短句来源
     The structure of the complex was suggested.
     建议了络合物的结构。
短句来源
     Gertrude Stein——the Pioneer of Postmodernism
     后现代主义的先驱——斯泰因
短句来源
     THE PIONEERS OF DNA STUDIED
     DNA研究的先驱
短句来源
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  encounter complex
The conversion of an encounter complex of monomers into a dimer is considered as a limiting step in the dimerization reaction.
      
The encounter complex of electron transfer NO2++NO→N02+NO+ has been optimized at the level of UHF/6-31G.
      
Such settlement is especially challenging for organisms that encounter complex benthic topography and lack the ability to move easily from the water column to the bed (e.g., via swimming).
      
In several cases this effect is not attributable to steric hindrance on encounter, and implies that the side chain interacts briefly with the channel protein (encounter complex) before the main blocking position of the molecule is attained.
      
The encounter complex must be labile since the overall rate constants of blockage are not concentration-dependent.
      
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DFT/BLYP method is used to investigate theoretically the electron transfer (ET) reactions between M(Li,Na,Mg)-C6H6 and M+-C6H6 complexes in the gas phase. The geometry optimization of the metal-benzene complexes and the encounter state in the process of ET reaction was performed at 6-31G basis set level. The precursor complex has C6 symmetry,the distance between acceptor and donor is about 0.30~0.36 nm,which yields the bonding energy approximately 0.9~1.5 eV. It shows that there are relatively strong interactions...

DFT/BLYP method is used to investigate theoretically the electron transfer (ET) reactions between M(Li,Na,Mg)-C6H6 and M+-C6H6 complexes in the gas phase. The geometry optimization of the metal-benzene complexes and the encounter state in the process of ET reaction was performed at 6-31G basis set level. The precursor complex has C6 symmetry,the distance between acceptor and donor is about 0.30~0.36 nm,which yields the bonding energy approximately 0.9~1.5 eV. It shows that there are relatively strong interactions between them.The geometry of transition state is also obtained by the linear coordinate method.The activation energy,the coupling matrix element and the rate constant of the ET reaction are calculated. According to the reorganization energy of the ET reaction,the values obtained from George-Griffith-Marcus (GGM) method (the contribution only comes from the diagonal elements of the force constant matrix) are larger than those obtained from Hessian matrix method (including the contribution from both diagonal and off -diagonal elements),which suggests that the coupling interactions between different vibrational modes are important to the inner-sphere reorganization energy for the ET reactions in gaseous phase.

用密度泛函理论 (DFT/BLYP)在6 31G基组水平上研究了金属原子 苯与离子 苯配合物的气相电子转移过程 ,得到了M(Li,Na ,Mg) C6H6 和M+ C6H6 络合物以及它们之间电子转移过程中的先驱络合物的最优几何构型和电子结构.同时 ,利用线性坐标确定了过渡态的结构.结果表明 :DFT方法计算得到的单体 ,即原子 (离子 ) 苯的构型 ,同MP2结果较为一致.先驱络合物具有C6v对称性 ,给体与受体间距离在0.30~0.36nm ,络合物的稳定化能在0.9~1.5eV之间 ,表明两者间存在较强的相互作用.另外 ,通过分析过渡态及单体的原子上的电荷分布 ,对电子转移的反应机理进行了探讨 ,给出了反应活化能及电子转移反应的耦合矩阵元 ,并进一步计算出反应的速率常数.对于电子转移反应的重组能 ,通过George Griffith Marcus(GGM)公式(只包含力常数矩阵中的对角元素的贡献)和Hessian矩阵法(包括对角元素和非对角元素的贡献)进行了计算.结果表明,不同振动模式间的耦合作用对气相电子转移反应的内氛重组能有重要影响

DFT/BLYP method is used theoretically to investigate the electron transfer(ET) reactions between M(Li,Na,Mg)-C 6H 6 and M +-C 6H 6 complexes in the gas phase. The geometry optimization of the metal-benzene complexes and the encounter state in the process of ET reaction performed at 6-31G basis set level. It shows that there are relatively strong interactions between them. Additionally, the geometry of transition state is also obtained with the linear coordinate method. Also the activation energy, the coupling...

DFT/BLYP method is used theoretically to investigate the electron transfer(ET) reactions between M(Li,Na,Mg)-C 6H 6 and M +-C 6H 6 complexes in the gas phase. The geometry optimization of the metal-benzene complexes and the encounter state in the process of ET reaction performed at 6-31G basis set level. It shows that there are relatively strong interactions between them. Additionally, the geometry of transition state is also obtained with the linear coordinate method. Also the activation energy, the coupling matrix element and the rate constant of the ET reaction are calculated.

用密度泛函理论 (DFT/BLYP)在 6 - 31G基组水平上研究了金属原子 -苯与离子 -苯配合物的气相电子转移过程 ,得到了M(Li,Na,Mg) -C6H6和M+-C6H6络合物以及它们之间电子转移过程中的先驱络合物的最优几何构型和电子结构 .同时利用线性坐标确定了过渡态的结构 .结果表明 :DET方法计算得到的单体即原子 (离子 ) -苯的构型同MP2结果较为一致 .通过分析过渡态及单体的原子上的电荷分布 ,对电子转移的反应机理进行了探讨 ,给出了反应活化能及电子转移反应的耦合矩阵元 ,并进一步计算出了反应的速率常数

 
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