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High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F

✍ Scribed by H. Bürger; P. Weinrath; S. Dressler; T. Hansen; W. Thiel

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
348 KB
Volume
183
Category
Article
ISSN
0022-2852

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✦ Synopsis

All fundamental bands of MnO 3 F 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 £ i Å 1 excited states, including a complete set of accurate vibration-rotation coupling constants. Conventional ab initio treatments fail for MnO 3 F 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 MnO 3 F which are in good agreement with the available experimental data.

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