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Theoretical Evidence for Reassignment of Two Fundamental Vibrational Modes of Tetrafluorooxirane-<sup>16</sup>O and -<sup>18</sup>O

Ab initio and density functional theory calculations confirm Craig's assignment of the fundamental vibrational modes of tetrafluorooxirane with the exception that assignments of the C-F stretching modes v9 (b1) and v13 (b2) should be exchanged. The calculated structural parameters are in good agreement with results of microwave studies except for the C-C bond length for which all the calculated results are slightly too long.

Identiferoai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-14794
Date01 January 1996
CreatorsLiu, Ruifeng, Clark, Jeffrey A., Krauser, Joel A., Tate, Dennis R., Moody, Paula R., Vanburen, Alex S.
PublisherDigital Commons @ East Tennessee State University
Source SetsEast Tennessee State University
Detected LanguageEnglish
Typetext
SourceETSU Faculty Works

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