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以 Marcus-Hush电子转移理论为基础 ,提出了用量子化学密度泛函方法研究自交换和异交换电子转移反应的理论方案 .在 DFT B3 LYP/6-3 1 1 +G(2 D)水平上研究了溶液中 NO2 /NO-2 ,SO2 /SO-2 和 Cl O2 /Cl O-2等 3个氧化 -还原对的自交换以及它们之间的 6个交叉电子转移反应的动力学性质 ,获得了与实验较为一致的结果
Based on the theory of Marcus-Hush electron transfer, a theoretical scheme of self-exchange and hetero-exchange electron transfer reaction using quantum chemical density functional theory is proposed. At the level of DFT B3 LYP / 6-3 1 1 + G (2 D) The self-exchange of three oxidation-reduction couples such as NO2 / NO-2, SO2 / SO-2 and Cl O2 / Cl O-2 in solution and the kinetic properties of six cross-electron transfer reactions between them were studied. And the experiment is more consistent results