Ab initio calculation of the C/D ratio of magnetic circular dichroism

Seth, Michael; Ziegler, Tom; Autschbach, Jochen
March 2005
Journal of Chemical Physics;3/1/2005, Vol. 122 Issue 9, p094112
Academic Journal
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.


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