Abstract
A two-state vibronic model is formulated to study the magnetic vibrational circular dichroism (MVCD) spectra of fundamental, overtone and combination transitions in molecules of cubic symmetry. The model includes non-Condon effects which arise when the totally symmetric ground state is vibronically coupled with the excited state(s) subjected to T*(a + e) Jahn-Teller distortion. Within the harmonic approximation, these effects are shown to enter MVCD spectra universally producing MVCD activity of the (a + t) and (e + t) combination bands. The two-state model is subsequently extended to show how multistate effects can affect the MVCD signal for a fundamental band of an infrared active vibration. The model calculations show that magnetic mixing within the excited states electronic manifolds plays an important role in the determination of A 1 and B 0 MVCD contributions.
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