Journal
FARADAY DISCUSSIONS
Volume 194, Issue -, Pages 95-115Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6fd00067c
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Funding
- UK-EPSRC [EP/I032517/1]
- Engineering and Physical Sciences Research Council [EP/I032517/1] Funding Source: researchfish
- EPSRC [EP/I032517/1] Funding Source: UKRI
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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 pi 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 p 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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