ELECTRONIC STATE CONTRIBUTIONS TO MAGNETIC VIBRATIONAL CIRCULAR DICHROISM (MVCD)

Abstract

Motivated by the recent observations of $Keiderling^{1}$ of MVCD spectra, we have extended our theoretical work on MVCD. We can account for the orders of magnitude observed by invoking magnetic coupling of the ground electronic state with higher electronic states. Such terms were ignored in our earlier $work^{2}$. Moreover, the nature of the important magnetic coupling terms is such that they are effective only for certain symmetry point groups, and even then only for vibrational transitions of one, and only one, vibrational symmetry. The results suggest the possibility of using MVCD as an aid in making vibrational assignments.