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Schlagwörter:
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Zusammenfassung:
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.