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Volume 194, 2016
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Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane

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Abstract

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.

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Submitted
06 Apr 2016
Accepted
13 May 2016
First published
16 May 2016

Faraday Discuss., 2016,194, 95-115
Article type
Paper

Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane

M. Vacher, F. E. A. Albertani, A. J. Jenkins, I. Polyak, M. J. Bearpark and M. A. Robb, Faraday Discuss., 2016, 194, 95
DOI: 10.1039/C6FD00067C

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