On the calculation of circular dichroism spectra using quantum wave-packet dynamics with an application to molecular dimers

摘要

Circular dichroism(CD)spectra are calculated from the Fourier transform of a time-correlation function.The latter can efficiently be evaluated by wave-packet propagation methods.This approach is similar to the time-dependent evaluation of absorption or Raman spectra.As an application,correlation functions and CD spectra for a molecular dimer are determined and compared to the case of absorption.