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• W2016503409 abstract "We numerically calculate the collective amide I oscillations and the associated linear and two-dimensional infrared (2DIR) spectra for model antiparallel β-sheets and study the effect of inhomogeneity. To visualize the collective vibrational exciton states, a new method is introduced, which proves very useful in classifying the optically dominant states with respect to their symmetry properties and phase relations, even in the absence of exact symmetries. We find that energy (diagonal) and interaction (off-diagonal) disorder may have profoundly different effects on the main peaks in the linear spectrum. We also show that in the 2DIR spectra energy disorder leads to diagonal stretching of the diagonal peaks, while the cross-peaks are typically stretched more horizontally. This offers an explanation for the recently observed overall Z-shape in experimental spectra. Finally, we find that the anharmonic splitting between associated positive and negative features in the 2DIR spectra scales inversely proportionally with the exciton delocalization size imposed by the disorder, thus offering a spectroscopic ruler for this size." @default.
• W2016503409 created "2016-06-24" @default.
• W2016503409 creator A5009630669 @default.
• W2016503409 creator A5037245751 @default.
• W2016503409 date "2005-04-23" @default.
• W2016503409 modified "2023-10-14" @default.
• W2016503409 title "Collective Oscillations and the Linear and Two-Dimensional Infrared Spectra of Inhomogeneous β-Sheets" @default.
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• W2016503409 doi "https://doi.org/10.1021/jp044141p" @default.
• W2016503409 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16852179" @default.
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