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Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane

Vacher, Morgane, Albertani, Fabio E. A., Jenkins, Andrew J., Polyak, Iakov, Bearpark, Michael J. and Robb, Michael A. 2016. Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane. Faraday Discussions 194 , pp. 95-115. 10.1039/C6FD00067C

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We have simulated the coupled electron and nuclear dynamics using the Ehrenfest method upon valence ionisation of modified bismethylene-adamantane (BMA) molecules where there is an electron transfer between the two π bonds. We have shown that the nuclear motion significantly affects the electron dynamics after a few fs when the electronic states involved are close in energy. We have also demonstrated how the non-stationary electronic wave packet determines the nuclear motion, more precisely the asymmetric stretching of the two π bonds, illustrating “charge-directed reactivity”. Taking into account the nuclear wave packet width results in the dephasing of electron dynamics with a half-life of 8 fs; this eventually leads to the equal delocalisation of the hole density over the two methylene groups and thus symmetric bond lengths.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1359-6640
Funders: EPSRC
Date of First Compliant Deposit: 3 April 2018
Date of Acceptance: 13 May 2016
Last Modified: 12 Oct 2021 01:05

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