TITLE

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

AUTHOR(S)
Seth, Michael; Ziegler, Tom; Autschbach, Jochen
PUB. DATE
March 2005
SOURCE
Journal of Chemical Physics;3/1/2005, Vol. 122 Issue 9, p094112
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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.
ACCESSION #
16320711

 

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