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Communication: Oscillating charge migration between lone pairs persists without significant interaction with nuclear motion in the glycine and Gly-Gly-NH-CH3
1. F. Frank, C. Arrell, T. Witting, W. A. Okell, J. McKenna, J. S. Robinson, C. A. Haworth, D. Austin, H. Teng, I. A. Walmsley, J. P. Marangos, and J. W. G. Tisch, Rev. Sci. Instrum. 83(7), 071101 (2012).
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See supplementary material at http://dx.doi.org/10.1063/1.4879516
. 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-CH3. 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 NH2 partial inversion), the oscillations hardly changed. For Gly-Gly-NH-CH3, charge migration between the carbonyl oxygens and the NH2 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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