Ab initio calculation of the C/D ratio of magnetic circular dichroism.
A procedure for calculating the magnetic circular dichroism C/D ratio from density functional theory calculations is discussed. The method is simplified considerably through the application of group theory and the irreducible-tensor method and only requires integrals of the magnetic dipole moment operator over a few orbitals and published tables of symmetry factors. The implementation of the method is tested through application to several small and medium-sized molecules.
Seth
Michael
M
Department of Chemistry, University of Calgary, University Drive 2500, Calgary AB T2N-1N4, Canada.
Ziegler
Tom
T
Autschbach
Jochen
J