Calculation of the magnetic circular dichroism B term from the imaginary part of the Verdet constant using damped time-dependent density functional theory.
A time-dependent density functional theory (TDDFT) formalism with damping for the calculation of the magnetic optical rotatory dispersion and magnetic circular dichroism (MCD) from the complex Verdet constant is presented. For a justification of such an approach, we have derived the TDDFT analog of the sum-over-states formula for the Verdet constant. The results of the MCD calculations by this method for ethylene, furan, thiophene, selenophene, tellurophene, and pyrrole are in good agreement with our previous theoretical sum-over-states MCD spectra. For the pi-->pi(*) transition of propene, we have obtained a positive Faraday B term. It is located between the two negative B terms. This finding is in agreement with experiment in the range of 6-8 eV.
Krykunov
Mykhaylo
M
Department of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, Canada.
Seth
Michael
M
Ziegler
Tom
T
Autschbach
Jochen
J