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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Connection between Proton Abnormal Conductivity in Water and Dielectric Relaxation Time
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Connection between Proton Abnormal Conductivity in Water and Dielectric Relaxation Time

机译：水中质子异常电导率与介电弛豫时间的关系

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High proton conductivity in aqueous solutions has been known for a long time and is attributed to the Grotthus mechanism. In this study, we calculated the proton-transfer rate constant associated with prototropic mobility in water as a function of temperature. We found a strong correlation between the proton-transfer rate constant at low temperatures, T < 290 K, and the dielectric relaxation time. The model that we used to calculate the proton-transfer rate constant is based on diffusive propagation of the solvent configuration along a generalized solvent coordinate from the reactant potential surface toward the crossing point with the product potential surface. The proton transfer occurs at the crossing point, and the rate is calculated by a sink term placed at the crossing point. The sink term includes the solvent velocity and the Landau-Zener transmission coefficient. Both the diffusion constant and the Landau-Zener transmission coefficient depend on the dielectric relaxation of the solvent. The calculations are compared with the proton mobility data and an interpolation expression that bridges the nonadiabatic limit and the solvent-controlled limit.
机译：水溶液中的高质子传导性早已为人所知，这归因于格罗特斯机制。在这项研究中，我们计算了质子传递速率常数与质子在水中的迁移率随温度的变化。我们发现低温下的质子传递速率常数T <290 K与介电弛豫时间之间存在很强的相关性。我们用来计算质子传递速率常数的模型是基于溶剂构型沿着广义溶剂坐标的扩散传播，该反应是从反应物势能表面到与产物势能表面的交叉点。质子转移发生在交叉点，速率通过放置在交叉点的吸收项来计算。吸收项包括溶剂速度和Landau-Zener传输系数。扩散常数和Landau-Zener传输系数都取决于溶剂的介电弛豫。将计算结果与质子迁移率数据和将非绝热极限与溶剂控制极限联系起来的内插表达式进行比较。

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