Zhao Yilin, Zhao Dongbo, Liu Shubin, Rong Chunying, Ayers Paul W
Department of Chemistry and Chemical Biology, McMaster University, Hamilton, L8S 4M1, Ontario, Canada.
Institute of Biomedical Research, Yunnan University, Kunming, 650500, Yunnan, PR China.
J Mol Model. 2024 Oct 3;30(11):361. doi: 10.1007/s00894-024-06162-1.
We rationalize the excellent performance of information-theoretic descriptors for predicting atomic and molecular polarizabilities. It seems that descriptors which capture information about the change in valence-shell structure, especially the relative Fisher information measures, are particularly useful. Using this, we can rationalize why the G3 form of the relative Fisher information, which measures the deviation of effective nuclear charge between an atom-in-a-molecule and the reference pro-atom, is especially effective as a predictor of molecular polarizability.
There are no methods used in this paper, which relies on mathematical derivation and analysis.
我们对信息论描述符在预测原子和分子极化率方面的优异表现进行了合理化解释。似乎能够捕捉价壳层结构变化信息的描述符，尤其是相对费希尔信息量度，特别有用。基于此，我们可以解释为什么相对费希尔信息的G3形式（它测量分子中原子与参考前原子之间有效核电荷的偏差）作为分子极化率的预测器特别有效。
本文未使用任何方法，而是依赖于数学推导和分析。
