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Updated: Jan 1, 2026

Measurement of Ultrafast Vibrational Coherences in Polyatomic Radical Cations with Strong-Field Adiabatic Ionization
Published on: August 6, 2018
Understanding Chemical Selectivity through Well Selected Excited States
F Guégan1, T Pigeon2, F De Proft3
1IC2MP UMR 7285 , Université de Poitiers - CNRS, 4, rue Michel Brunet TSA, 51106-86073 Cedex 9, Poitiers , France.
Abstract:
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.
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