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Pseudorotational energy spectrum of an octahedral molecule with 1/2-integer spin Douglas, Jessica Lynn Rogers

Abstract

The Jahn-Teller effect, which underlies non-linear molecular energy spectra, has been the focus of many studies and measurements since its discovery in the 1930's. In this work we theoretically calculate the pseudorotational energy spectrum of an octahedral molecule using a two parameter fit. In particular we calculate the doubly degenerate energy levels belonging to the Fg <S>(e©£2g) problem. The Born-Oppenheimer Hamiltonian is constructed and solved on the canonical line bundle over HP(l). According to the strong Jahn-Teller approximation, the non-Jahn-Teller active vibrations are built upon the solutions to the Born-Oppenheimer Hamiltonian. This complete spectrum is compared to spectral data taken using IrFg.

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