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How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation

Danilov, Don; Tran, Thierry; Bearpark, Michael J; Marangos, Jonathan P; Worth, Graham; Robb, Michael A; (2022) How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation. The Journal of Chemical Physics 10.1063/5.0093780. (In press). Green open access

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Abstract

In this work we have studied the nuclear and electron dynamics in the glycine cation starting from localized hole states, using the Quantum Ehrenfest (QuEh) method. The nuclear dynamics is controlled both by the initial gradient and by the instantaneous gradient that results from the oscillatory electron dynamics (charge migration). We have used the Fourier transform (FT) of the spin densities to identify the normal modes of the electron dynamics. We observe an isomorphic relationship between the electron dynamics normal modes (ED-NM) and the nuclear dynamics, seen in the vibrational normal modes (Vib-NM). The FT spectra obtained this way show bands that are characteristic of the energy differences between the adiabatic hole states. These bands contain individual peaks that are in one-to-one correspondence with atom pair (+ •) ↔(• +) resonances (APR), which in turn stimulate nuclear motion involving the atom pair. With such understanding we anticipate 'designer' coherent superpositions that can drive nuclear motion in a particular direction.

Type: Article
Title: How electronic superpositions drive nuclear motion following the creation of a localized hole in the glycine radical cation
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/5.0093780
Publisher version: https://doi.org/10.1063/5.0093780
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher's terms and conditions.
UCL classification: UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL
URI: https://discovery.ucl.ac.uk/id/eprint/10149948
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