Photo-induced bond breaking in the ring: anab initiomolecular-dynamics simulation

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Abstract
The microscopic mechanism of the recently observed bond breaking in the ring illuminated by a pulsed laser is investigated by means of an ab initio molecular-dynamics simulation. It is found that a bond in the ring is easily broken immediately after an electron in the highest occupied molecular orbital is excited to the lowest unoccupied molecular orbital. From the time dependence of the eigenvalues and the wave functions obtained by the simulation, it is established that the bond breaks in order to stabilize the anti-bonding states occupied by the excited electron.

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