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Zusammenfassung:
All fundamental bands of MnO3F have been investigated by high-resolution infrared spectroscopy. The analysis of the spectra provides improved molecular parameters for the ground state and new parameters for the vi= 1 excited states, including a complete set of accurate vibration–rotation coupling constants. Conventionalab initiotreatments fail for MnO3F due to its pronounced multireference character. Gradient-corrected density functional theory predicts structural parameters, vibrational wavenumbers, and harmonic as well as anharmonic spectroscopic constants of MnO3F which are in good agreement with the available experimental data.
