Reaction rates of the hydrated electron with N2O in high temperature water and potential surface of the N2O- anion
Reaction rates of the hydrated electron with N2O in high temperature water and potential surface of the N2O- anion
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DOI：
10.1016/j.cplett.2003.11.050
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发表时间：
2004-01-15
影响因子：
2.8
通讯作者：
Jonah, CD
中科院分区：
文献类型：
--
作者：
Takahashi, KJ;Ohgami, S;Jonah, CD
水合电子（e（-））（aq）与N2 O的反应速率在300 ℃以下符合Arrhenius型温度依赖关系，活化能为15.5 kJ/mol。在较高的温度下，速率常数降低，在380 ℃时出现局部最小值。对N_2O ~-的从头计算结果表明，N_2O ~-在水中可能存在一种解离途径.计算的电子转移的自由能表明（e（-））（aq）与N2 O的反应应该落在马库斯抛物线的“正常”部分，因此反应不受扩散限制。(C)2003 Elsevier B. V.保留所有权利。
The reaction rate of hydrated electrons, (e(-))(aq), with N2O can be fitted with an Arrhenius-type temperature dependence up to 300 degreesC with an activation energy of 15.5 kJ/mol. At higher temperatures, the rate constant decreases to give a local minimum at 380 degreesC. Ab initio calculations of the N2O- anion suggest a possible dissociation path of N2O- in water. The calculated free energies for electron transfer suggest the (e(-))(aq) reaction with N2O should fall on the 'normal' part of the Marcus parabola, and for this reason the reaction is not diffusion limited. (C) 2003 Elsevier B.V. All rights reserved.