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首页> 外文期刊>The Journal of Chemical Physics >Study of electronic structure and dynamics of interacting free radicalsinfluenced by water
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Study of electronic structure and dynamics of interacting free radicalsinfluenced by water

机译：水影响的相互作用自由基的电子结构和动力学研究

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摘要

We present a study of electronic structure, stability, and dynamics of interaction and recombinationof free radicals such as HO_2and OH influenced by water. As simple model calculations, weperformed ab initio and density functional calculations for the interaction of HO_2and OH in thepresence of water cluster. Results indicate that a significant interaction, overcoming the repulsiveColumbic barrier, occurs at a separation distance between the radicals of 5.7 A. This confirms earlypredictions of the minimum size of molecular dianions stable in the gas phase. It is well known thatatomic dianions are unstable in the gas phase but molecular dianions are stable when the size of themolecule is larger than 5.7 A. Ab initio molecular dynamics calculations with Car–Parrinelloscheme show that the reaction is very fast and occurs on a time scale of about 1.5 ps. The differencein stability and dynamics of the interacting free radicals on singlet and triplet potential energysurfaces is also discussed.
机译：我们提出了电子结构，稳定性以及受水影响的诸如HO_2和OH之类的自由基相互作用和重组的动力学的研究。作为简单的模型计算，我们对水簇存在下HO_2和OH的相互作用进行了从头算和密度泛函计算。结果表明，在5.7 A的自由基之间的分离距离处，发生了克服排斥性Columbic势垒的显着相互作用。这证实了对气相中稳定的分子二价阴离子最小尺寸的早期预测。众所周知，原子上的二价阴离子在气相中不稳定，但是当分子的大小大于5.7 A时，分子中的二价阴离子是稳定的。使用Car-Parrinelloscheme进行的从头算分子动力学计算表明该反应非常快，并且在一定时间范围内发生约1.5 ps。还讨论了单线态和三线态势能表面上相互作用的自由基的稳定性和动力学差异。

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