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A quest for effective polarizability as a function of the radii
Journal of the Korean Physical Society ( IF 0.8 ) Pub Date : 2021-04-08 , DOI: 10.1007/s40042-021-00130-1
Shalini Chaudhary , Hiteshi Tandon , Tanmoy Chakraborty

Lately we have proposed an atomic polarizability model, viz. \(\alpha \propto \left({r}^{3}/{Z}_{\mathrm{eff}}{e}^{2}\right)\), through an empirical approach. As the results obtained using the model were remarkable, we have tried to explore the efficacy of this polarizability model by using four different types of radii for 96 atoms invoking a regression analysis. Further, we have performed a study on molecules by employing additivity property. Although the results are similar in the case of atoms, two of the four radii-based polarizability sets perform better when molecules are considered. In addition, the molecular polarizability is computed for a variety of anaesthetics due to its significance in biochemical interactions. A significant correlation is obtained between the computed and the published data, corroborating the efficacy of polarizability model in the prediction of biological mechanisms. The polarizability model is revealed to be conceptually rigorous even when different types of radii are used, so it can be satisfactorily employed for real-field applications.



中文翻译:

寻求有效极化率与半径的函数

最近,我们提出了原子极化率模型,即。\(\ alpha \ propto \ left({r} ^ {3} / {Z} _ {\ mathrm {eff}} {e} ^ {2} \ right)\),通过经验方法。由于使用该模型获得的结果非常显着,因此我们尝试通过对96个原子使用四种不同类型的半径并进行回归分析来探索此极化率模型的功效。此外,我们已经通过利用可加性对分子进行了研究。尽管在原子的情况下结果相似,但是当考虑分子时,四个基于半径的极化率组中的两个性能更好。另外,由于其在生化相互作用中的重要性,因此可以计算出各种麻醉剂的分子极化率。在计算出的数据和已发布的数据之间获得了显着的相关性,从而证实了极化率模型在预测生物学机制中的功效。

更新日期:2021-04-08
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