Time-Domain Calculations of the 1D and 2D Spectra of Resonantly-Coupled Vibrations in Liquids and Proteins

摘要

A time-domain computational method for calculating 1D and 2D spectra of resonantly-coupled vibrations in condensed-phase systems is presented. This method simultaneously takes into account the diagonal frequency modulations, the off-diagonal vibrational couplings, and the dynamics of the system, and is applicable to systems of wide interest, e.g., the O-H stretching modes of water and alcohols, and the amide I modes of proteins. The case of the amide I mode of (Ala-d)_4 in D_2O solution is shown as an example.