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- W2520951502 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." @default.
- W2520951502 created "2016-09-23" @default.
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- W2520951502 date "2016-01-01" @default.
- W2520951502 modified "2023-10-06" @default.
- W2520951502 title "Electron and nuclear dynamics following ionisation of modified bismethylene-adamantane" @default.
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- W2520951502 doi "https://doi.org/10.1039/c6fd00067c" @default.
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