Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl+2 and ONClF+

Martin Brumm; Gernot Frenking; Jürgen Breidung; Walter Thiel

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

Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl⁺₂ and ONClF⁺

Martin Brumm, Gernot Frenking, Jürgen Breidung, Walter Thiel

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

The theoretically predicted harmonic fundamentals at MP2/6-31G(d) and MP2/TZ2P for COCl₂ 2 and ONF⁺₂ 3 are in good agreement with the experimentally observed wavenumbers. In contrast, theoretical and experimental wavenumbers for the fundamental modes of ONCl⁺₂ 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.

Original language	English
Pages (from-to)	330-334
Number of pages	5
Journal	Chemical Physics Letters
Volume	197
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(92)85778-9
State	Published - 11 Sep 1992
Externally published	Yes

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title = "Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl+2 and ONClF+",

abstract = "The theoretically predicted harmonic fundamentals at MP2/6-31G(d) and MP2/TZ2P for COCl2 2 and ONF+2 3 are in good agreement with the experimentally observed wavenumbers. In contrast, theoretical and experimental wavenumbers for the fundamental modes of ONCl+2 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.",

author = "Martin Brumm and Gernot Frenking and J{\"u}rgen Breidung and Walter Thiel",

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T1 - Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl+2 and ONClF+

AU - Brumm, Martin

AU - Frenking, Gernot

AU - Breidung, Jürgen

AU - Thiel, Walter

PY - 1992/9/11

Y1 - 1992/9/11

N2 - The theoretically predicted harmonic fundamentals at MP2/6-31G(d) and MP2/TZ2P for COCl2 2 and ONF+2 3 are in good agreement with the experimentally observed wavenumbers. In contrast, theoretical and experimental wavenumbers for the fundamental modes of ONCl+2 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.

AB - The theoretically predicted harmonic fundamentals at MP2/6-31G(d) and MP2/TZ2P for COCl2 2 and ONF+2 3 are in good agreement with the experimentally observed wavenumbers. In contrast, theoretical and experimental wavenumbers for the fundamental modes of ONCl+2 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.

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U2 - 10.1016/0009-2614(92)85778-9

DO - 10.1016/0009-2614(92)85778-9

M3 - 文章

AN - SCOPUS:6044241771

SN - 0009-2614

VL - 197

SP - 330

EP - 334

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3

ER -

Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl⁺₂ and ONClF⁺

Abstract

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