Vibrational excitons in alpha-helical polypeptides: multiexciton self-trapping and related infrared transient absorption

J Chem Phys. 2006 Apr 7;124(13):134907. doi: 10.1063/1.2180247.

Abstract

Based on the multiexciton expansion of a model Hamiltonian, an accurate quantum-dynamical description of vibrational states formed by amide modes in alpha-helical polypeptides is presented. Using the multiconfiguration time-dependent Hartree method, linear and pump-probe infrared absorption spectra are calculated by numerical time propagation of the exciton-chain vibrational wave function. The formation of self-trapped exciton states is discussed within the approximation of adiabatic excitons and within the full quantum description.