In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh-Schrödinger perturbation theory framework, for chemical systems undergoing an electrostatic (point-charge) perturbation. From the electron density polarization at first order, qualitative insight on reactivity is retrieved, while more quantitative information (noteworthy selectivity) can be obtained from either the second-order energy response or the number of shifted electrons under perturbation. Noteworthily, only a small number of excitations contribute significantly to the overall responses to perturbation, suggesting chemical reactivity could be foreseen by a careful scrutiny of the electron density reorganization upon excitation.

中文翻译：

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通过精心选择的激发态了解化学选择性。

在本出版物中，我们提出了一组新的反应性/选择性描述子，它们是在瑞利-施罗丁格摄动理论框架内推导的，用于经历静电（点电荷）摄动的化学系统。从一阶电子密度极化中，可以获得对反应性的定性见解，而更多的定量信息（值得注意的选择性）则可以从二阶能量响应或在扰动下的移动电子数获得。值得注意的是，只有少量的激发显着地促进了对微扰的总体响应，这表明通过仔细研究激发后的电子密度重组可以预见到化学反应性。