On the calculation of circular dichroism spectra using quantum wave-packet dynamics with an application to molecular dimers.
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.
Seibt
Joachim
J
Institut für Physikalische Chemie, Am Hubland, 97074 Würzburg, Germany.
Engel
Volker
V