Some quantum chemical aspects on outer-sphere electron-transfer reactions: The U(V)/Fe(III)-U(VI)/Fe(II) system

Wahlgren U; Tsushima S; Grenthe I

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Some quantum chemical aspects on outer-sphere electron-transfer reactions: The U(V)/Fe(III)-U(VI)/Fe(II) system

机译：外球电子转移反应的一些量子化学方面：U（V）/ Fe（III）-U（VI）/ Fe（II）系统

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The activation energy and rate constant of U(V)- Fe(III) to U(VI)- Fe(II) outer-sphere electron-transfer reaction was studied using Marcus model. Experimental values were used for Gibbs energy change of the reaction, and energy surfaces were calculated by quantum chemical methods. The calculated rate constant was in reasonable accord with experimental value.

机译：利用Marcus模型研究了U（V）-Fe（III）对U（VI）-Fe（II）外球电子转移反应的活化能和速率常数。实验值用于反应的吉布斯能量变化，并且通过量子化学方法计算能量表面。计算出的速率常数与实验值基本吻合。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2006年第29期|共3页
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Wahlgren U; Tsushima S; Grenthe I;
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正文语种 eng
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COMPLEXES; ENERGIES; MODEL;

机译：复杂;能源;模型;

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2. Some quantum chemical aspects on outer-sphere electron-transfer reactions: The U(V)/Fe(III)-U(VI)/Fe(II) system [J] . Wahlgren U, Tsushima S, Grenthe I The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2006,第29期

机译：外球电子转移反应的一些量子化学方面：U（V）/ Fe（III）-U（VI）/ Fe（II）系统
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Some quantum chemical aspects on outer-sphere electron-transfer reactions: The U(V)/Fe(III)-U(VI)/Fe(II) system

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