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  High Resolution Infrared Studies and Quantum-Chemical Calculations on MnO3F

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0026-C3AE-0 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0027-F3F1-F
Genre: Journal Article

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 Creators:
Bürger, H.1, Author
Weinrath, P.1, Author
Dressler, S.2, Author
Hansen, T.2, Author
Thiel, Walter2, Author              
Affiliations:
1Anorganische Chemie, Fachbereich 9, Universität-Gesamthochschule Wuppertal, D-42097, Wuppertal, Germany, ou_persistent22              
2Organisch-chemisches Institut, Universität Zürich, Winterthurerstrasse 190, CH-8057 Zürich, Switzerland, ou_persistent22              

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 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.

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Language(s): eng - English
 Dates: 1996-10-232002-04-301997-05
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1006/jmsp.1996.7230
 Degree: -

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Title: Journal of Molecular Spectroscopy
  Other : J. Mol. Spectrosc.
  Abbreviation : JMS
Source Genre: Journal
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Publ. Info: Elsevier B. V.
Pages: - Volume / Issue: 183 (1) Sequence Number: - Start / End Page: 139 - 150 Identifier: ISSN: 0022-2852
CoNE: https://pure.mpg.de/cone/journals/resource/954922646043