User Manual Privacy Policy Disclaimer Contact us
  Advanced SearchBrowse




Journal Article

High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F

There are no MPG-Authors available
External Ressource
No external resources are shared
Fulltext (public)
There are no public fulltexts stored in PuRe
Supplementary Material (public)
There is no public supplementary material available

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
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.