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RESEARCH PRODUCT

Théorie des spectres rovibroniques des molécules octaédriques : Hamiltonien et moments de transition

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This thesis is devoted to the treatment of rovibronic couplings of octahedral species for which the Born-Oppenheimer approximation is broken down. By using the octahedral formalism, a full effective rovibronic model is extended from works about molecules in a non-degenerate electronic state. This effective model is dedicated to molecules with an odd or an even number of electrons and it has been successfully applied to V(CO)6 and ReF6. For both of them we have four interacting vibronic sublevels attributed to a dynamical Jahn-Teller effect and giving rise to very complicated spectra. This model is validated by the overall agreement between predicted and observed band profiles. Moreover, an algebraic approach allowed us to consider a doublet, triplet or quadruplet electronic state. The Jahn-Teller effect has been reviewed with this kind of approach.