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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular Collision Diameters and Electronic Polarizabilities: Inherent Relationship and Fast Evaluation
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Molecular Collision Diameters and Electronic Polarizabilities: Inherent Relationship and Fast Evaluation

机译：分子碰撞直径和电子偏光率：固有关系和快速评估

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摘要

The collision diameter sigma for a large set of molecular species is related to the static electronic polarizability alpha(el). A remarkable correlation between these quantities conceptually similar to the analogous one previously identified for atoms is revealed. Our recommended model is the function sigma(alpha(el)) = p(1) + p(2)alpha(1/3)(el), where p(1) = 0.768 A and p(2) = 2.168 are the fitting parameters providing the best overall match to the reference data for collision diameter (181 data points). The obtained correlation allows one to easily find the collision diameter of molecules from the known polarizability and vice versa. These findings can be useful for many applications, where there is a need for inexpensive assessments of the collision diameters or electronic polarizabilities, for example, when developing the transport property databases for modeling of chemically reacting flows.
机译：大量分子物种的碰撞直径σ与静态电子极化率α（el）有关。这些量在概念上与之前为原子确定的类似量之间存在显著的相关性。我们推荐的模型是函数sigma（alpha（el））=p（1）+p（2）alpha（1/3）（el），其中p（1）=0.768 A和p（2）=2.168是拟合参数，提供了与碰撞直径参考数据（181个数据点）的最佳整体匹配。得到的关联式使我们可以从已知的极化率中很容易地找到分子的碰撞直径，反之亦然。这些发现可用于许多应用，例如，在开发用于化学反应流建模的传输特性数据库时，需要对碰撞直径或电子极化率进行廉价评估。

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