Self-trapping of the N–H vibrational mode in α-helical polypeptides

Tsivlin, Dmitry V.; May, Volkhard
December 2006
Journal of Chemical Physics;12/14/2006, Vol. 125 Issue 22, p224902
Academic Journal
Recent calculations on the formation of self-trapped amide group vibrational states in α-helical polypeptides [J. Chem. Phys. 124, 134907 (2006)] are extended to the amide N–H normal mode vibrations. First, the adiabatic N–H vibrational single- and two-exciton states are examined by treating the longitudinal chain coordinates as parameters. Then, in using the multiconfiguration time-dependent Hartree method coupled exciton-chain vibrational quantum dynamics are accounted for. Based on the respective exciton-chain vibrational wave function propagation the infrared transient absorption related to a sequential pump-probe experiment is calculated. The modulation of local amide vibrational energies by the longitudinal chain coordinates is found to have a pronounced effect on the broadening of absorption lines. Moreover, the ultrafast exciton transfer in the system is studied in order to characterize the dynamics of the self-trapped single-exciton states on a time scale below 10 ps.


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