Interactions of Cl~-and OH Radical in Aqueous Solution

Marat Valiev; Raffaella DAuria; Douglas J. Tobias; Bruce C. Garrett

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Interactions of Cl~-and OH Radical in Aqueous Solution

机译：Cl〜-和OH自由基在水溶液中的相互作用

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There is a considerable controversy surrounding the nature of the Cl~-/OH complex in aqueous solution, whichappears as a byproduct of the irradiation of salt solutions in nuclear reactor operation, radioactive wastestorage, medicine, and environmental problems. In this work, we report results of combined quantum mechanicalmolecular mechanics calculations of ground-state free-energy surfaces and absorption spectrum through theCCSDT level of theory that are consistent with the experimental data and suggest that hemibonded HOCl~-species may indeed exist in bulk aqueous solution.

机译：围绕水溶液中Cl〜-/ OH配合物的性质存在相当大的争议，这是核反应堆运行中盐溶液辐射，放射性废物存储，药物和环境问题的副产品。在这项工作中，我们报告了通过CCSDT理论水平对基态自由能表面和吸收光谱进行的量子力学分子力学组合计算结果，该结果与实验数据相符，并表明半键合HOCl〜物种确实可能存在于大体积水溶液中。解。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第31期|共3页
作者
Marat Valiev; Raffaella DAuria; Douglas J. Tobias; Bruce C. Garrett;
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Interactions of Cl~-and OH; Aqueous Solution; theCCSDT level;

机译：Cl〜-与OH的相互作用;水溶液;CCSDT水平;

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Interactions of Cl~-and OH Radical in Aqueous Solution

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