反应能垒

该顺序与烯烃中间体从上述活性中心上脱附的内禀反应能垒大小有一致关系。

The sequence is in accordance with the intrinsic reaction energy barrier of i-butene desorption from these active centers .

根据Arrhenius方程计算结果，添加了缓蚀剂的活化能大于空白盐酸溶液的活化能，缓蚀剂的加入增大了腐蚀过程的反应能垒。

And the activation energy which is calculated by the Arrhenius equation is bigger than blank . The energy barrier is increased with the addition of corrosion inhibitors .

其中乙烯质子化反应能垒最高，为速控步骤。

In which the ethylene protonation shows the highest energy barrier and is confirmed as the rate-limiting step .

研究发现分子内异构化反应的能垒较大，而分子间异构化反应的能垒小了很多，可以在室温下进行。

The study found that reaction barrier of intramolecular isomerization is higher than that of intermolecular isomerization and intermolecular isomerization can produce in room temperature .

交流阻抗的测试结果，热处理工艺不仅改善了膜层的致密性，而且增大电子转移和电化学反应的能垒，抑制和减缓了腐蚀反应，对双极板起到良好的保护作用。

The results of EIS confirm that the heat treatment process not only improves the compactness of the film , but increases the energy barrier for electron transfer and electrochemical reaction .

结果表明，三元环的开环反应的能垒比四元环约低43kJ/mol，而张力能的缓解几乎相等。

These results show that the barrier of three membered ring opening reaction is lower 4 3 ? kJ / mol than that of four membered ring opening while the calculated percent of strain energy released at the transition states are almost same for the two reaction systems .

丙炔醇使铁阳极溶解反应活化能位垒增高的量。

For propargyl alcohol as inhibitor for iron in HCl , the activation energy barrier of anodic dissolution of iron is decreasing with the raising of E with a value of ca.

Mg（NH2）2与LiH的界面反应存在严重的动力学能垒，钾可以有效地活化Mg（NH2）2同时促进LiH参与反应，从而显著降低了该界面反应的能垒。

Potassium can efficiently activate Mg ( NH2 ) 2 and promote LiH to participate in the dehydrogenation leading to significant reduction of kinetic barriers in the interface reaction .

固硫灰渣的火山灰水化反应速率明显高于粉煤灰，反应能垒则低于粉煤灰。

The reaction rate of FBC ashes is greater than that of PF ashes , while it is just the contrary for the energy barrier .

第二章中我们运用量子化学从头算的方法研究了由肽酰转移酶催化肽键形成的模型反应，并估算了各个反应的自由能垒。

For the studies described in the second chapter , reaction pathways and free energy barriers for the model reaction of the peptide bond synthesis were studied by performing Ab initio calculation .

研究发现，随着参与反应的水分子数n的增加，反应活化能垒降低。

The results show that the activation energy barrier drops drastically as the increase of number of water molecules involved in the reaction .

添加E-A-Mo缓蚀剂时，碳钢腐蚀反应表观活化能增大，提高了腐蚀反应能垒，腐蚀反应难以进行。

The corrosion reaction of carbon steel was more difficult because E-A-Mo inhibitor increased the apparent activation energy of corrosion reaction and improved the reactive energy barrier .

对其可能的4个反应通道进行了研究，4个反应通道的活化能垒的顺序是XR

The activation barriers of the four channels take a quantitative sequence of XR

随后，我们用五种不同的自洽反应场（SCRF）方法计算了这四种酯在水溶液中的碱性水解反应能垒和自由能能垒，并将计算结果与现有的实验数据进行比较。

Five self-consistent reaction field ( SCRF ) methods were used to calculate the activation free energies and the calculated results were compared with available experimental data .

计算结果表明，整个反应是一个放热过程，第二步反应是整个反应过程的决速步骤，反应能垒为9.36kcal/mol。

Our calculations indicated that the total reaction is stepwise and exothermic , and that the rate-limiting step is to overcome the barrier ( 9.36 kcal / mol ) in the second step .

mol-1.随着反应的进行，3种氢键复合物转化为相应endo-4、exo-4、endo-5、exo-5四种不同产物的过渡态，4种反应途径的能垒分别为55.86,60.96,58.16和58.83kJ。

These three H-bond complexes lead to four transition states endo-4 , exo-4 , endo-5 and exo-5 as the reactions proceed and the energy barriers of four reactions are 55.86,60.96, 58.16 and 58.83 kJ / mol respectively .