The complex linear polarization propagator approach has been applied to the calculation of electronic circular dichroism spectra of -chloro-1-butyne, -methylcyclopentanone, -methylcyclohexanone, -1,1-dimethyl--(1,2)ferrocenophan-2-on, -tetramethyl--spirobi[3H,2,1]-benzoxaselenole, and the fullerene . Using time-dependent Kohn-Sham density functional theory, it is shown that a direct and efficient evaluation of the circular dichroism spectrum can be achieved. The approach allows for the determination of the circular dichroism at an arbitrary wavelength thereby, in a common formulation and implementation, covering the visible, ultraviolet, and x-ray regions of the spectrum. In contrast to traditional methods, the entire manifold of excited states is taken into account in the calculation of the circular dichroism at a given wavelength.
Skip Nav Destination
Research Article| April 02 2007
Electronic circular dichroism spectra from the complex polarization propagator
Auayporn Jiemchooroj, Patrick Norman; Electronic circular dichroism spectra from the complex polarization propagator. J. Chem. Phys. 7 April 2007; 126 (13): 134102. https://doi.org/10.1063/1.2716660
Download citation file: