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27.See supplementary material at The data with coupled nuclei, given in Figure S10, have slightly different starting conditions from those in Figure 4 because the orbitals were computed with a second order iteration. This results in differences of 0.04 in the initial spin densities. [Supplementary Material]

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Coupled electron-nuclear dynamics has been studied, using the Ehrenfest method, for four conformations of the glycine molecule and a single conformation of Gly-Gly-NH-CH. The initial electronic wavepacket was a superposition of eigenstates corresponding to ionization from the σ lone pairs associated with the carbonyl oxygens and the amine nitrogen. For glycine, oscillating charge migration (when the nuclei were frozen) was observed for the 4 conformers studied with periods ranging from 2 to 5 fs, depending on the energy gap between the lone pair cationic states. When coupled nuclear motion was allowed (which was mainly NH partial inversion), the oscillations hardly changed. For Gly-Gly-NH-CH, charge migration between the carbonyl oxygens and the NH lone pair can be observed with a period similar to glycine itself, also without interaction with nuclear motion. These simulations suggest that charge migration between lone pairs can occur independently of the nuclear motion.


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