一种计算分子极化率的快速经验方法。
A fast empirical method for the calculation of molecular polarizability.
作者信息
Glen R C
机构信息
Department of Physical Sciences, Wellcome Research Laboratories, Beckenham, Kent, U.K.
出版信息
J Comput Aided Mol Des. 1994 Aug;8(4):457-66. doi: 10.1007/BF00125380.
A simple empirical method for the calculation of static molecular polarizability is described. The method is based on Slater's rules for the calculation of effective atomic nuclear shielding constants. The calculated molecular polarizabilities of a series of organic molecules correlated well (r = 0.98) with experimental measurements. Accurate calculated polarizabilities can be obtained rapidly by this method and may prove useful in deriving relationships between chemical structure and properties.
描述了一种计算静态分子极化率的简单经验方法。该方法基于斯莱特规则计算有效原子核电屏蔽常数。一系列有机分子的计算分子极化率与实验测量值相关性良好（r = 0.98）。通过该方法可以快速获得准确的计算极化率，并且可能在推导化学结构与性质之间的关系方面很有用。
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