Large discrepancies between the theoretically predicted and experimentally 
observed vibrational frequencies of ONCl2+ and ONClF+

Brumm, Martin; Frenking, Gernot; Thiel, Walter; Breidung, Jürgen

doi:10.1016/0009-2614(92)85778-9

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Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl₂⁺ and ONClF⁺

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Citation

Brumm, M., Frenking, G., Thiel, W., & Breidung, J. (1992). Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl₂⁺ and ONClF⁺. Chemical Physics Letters, 197(3), 330-334. doi:10.1016/0009-2614(92)85778-9.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-3722-B

Abstract

The theoretically predicted harmonic fundamentals at MP2/6-31G(d) and MP2/TZ2P for COCl₂ 2 and ONF₂⁺ 3 are in good agreement with the experimentally observed wavenumbers. In contrast, theoretical and experimental wavenumbers for the fundamental modes of ONCl₂⁺ 1 and ONClF⁺ 4 show strong discrepancies. The calculated anharmonicity corrections to the harmonic fundamentals are generally quite small. It is suggested that the observed cations which are believed to be 1 and 4 may have a different structure.