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High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F

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Bürger, H., Weinrath, P., Dressler, S., Hansen, T., & Thiel, W. (1997). High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F. Journal of Molecular Spectroscopy, 183(1), 139-150. doi:10.1006/jmsp.1996.7230.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0026-C3AE-0
Abstract
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.