Simulation of two-dimensional infrared spectra by numerical integration of the schrodinger equation

A method is presented for simulating infrared absorption and two-dimensional infrared spectra including dynamical effects as motional narrowing, population transfer and reorientation. Interactions between the considered vibrations and the surrounding bath give rise to these effects. These interactions are accounted for using an exciton model by combining electrostatic models with density functional theory calculations. The method is demonstrated for the spectral simulation of the amide I band of dialanine peptide in heavy water and is currently used to simulate spectra of a twelve-residue peptide.