Theoretical Evidence for Reassignment of Two Fundamental Vibrational Modes of Tetrafluorooxirane-¹⁶O and -¹⁸O

Creator(s)

Ruifeng Liu, East Tennessee State University
Jeffrey A. Clark, East Tennessee State University
Joel A. Krauser, East Tennessee State University
Dennis R. Tate, East Tennessee State University
Paula R. Moody, East Tennessee State University
Alex S. Vanburen, East Tennessee State University

Document Type

Article

Publication Date

1-1-1996

Description

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.

Citation Information

Liu, Ruifeng; Clark, Jeffrey A.; Krauser, Joel A.; Tate, Dennis R.; Moody, Paula R.; and Vanburen, Alex S.. 1996. Theoretical Evidence for Reassignment of Two Fundamental Vibrational Modes of Tetrafluorooxirane-¹⁶O and -¹⁸O. Vibrational Spectroscopy. Vol.11(2). 159-162. https://doi.org/10.1016/0924-2031(95)00062-3 ISSN: 0924-2031