화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.124, No.4, 633-641, 2020
Understanding Chemical Selectivity through Well Selected Excited States
In this publication, we propose a new set of reactivity/selectivity descriptors, derived within a Rayleigh-Schrodinger 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.