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- W2060089424 abstract "The jet-cooled FTIR spectrum of the ν6 fundamental band (C–O stretch) of vanadium hexacarbonyl, V(CO)6, is studied for the first time. The spectrum shows a very unusual structure consisting of three well-defined broad subbands, without the usual PQR structure. V(CO)6 being an open-shell system this is attributed to a dynamical F2g⊗F1u Jahn–Teller coupling which considerably complicates the analysis. A new theoretical model based on group theory and tensorial algebraic techniques is developed in this paper for the very first attempt to analyze such a rovibronic spectrum. The assumption of a negligible spin–orbit coupling is validated by the overall agreement between predicted and observed band profiles. The rovibronic Hamiltonian and dipole moment operators have been expanded in order to enable a simultaneous treatment of the four vibronic sublevels. We were able to satisfactorily reproduce the band profile and thus to give the first estimation of some rovibronic parameters for this molecule." @default.
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- W2060089424 date "2001-06-22" @default.
- W2060089424 modified "2023-10-03" @default.
- W2060089424 title "The spectrum of an octahedral molecule in a degenerate electronic state: The ν6 fundamental band of jet-cooled V(CO)6" @default.
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- W2060089424 doi "https://doi.org/10.1063/1.1374957" @default.
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