Issue 20, 2002

Tetrafluoroethylene: high resolution FTIR spectroscopy

Abstract

High resolution FTIR spectra of tetrafluoroethylene (TFE) were measured in a cell cooled to approximately 160 K. Rovibrational analyses of ν9, the b-type band at 1339.9 cm−1 and ν11, the a-type band at 1187.6 cm−1 led to assignment of 2691 and 3101 lines respectively, with Jmax = 87. Ground state combination differences generated from these transitions were fitted to give the first spectroscopically derived rotational constants for this molecule (A0 = 5512.790 ± .011 MHz, B0 = 3237.899 ± .028 MHz, C0 = 2038.495 ± .006 MHz). An MP2/TZV + (3df) structure, with rCC = 132.52 pm, rCF = 131.43, ∠CCF = 123.273°, gives rotational constants within 0.12% of the estimated re constants. Fitted ground state centrifugal distortion constants are in excellent agreement with those calculated from ab initio harmonic force fields. Rovibrational spectroscopic constants were also derived for ν9 and ν11. Fitting the rotational levels of ν9 required treatment of a dark state that gives rise to local perturbations through a c-axis Coriolis interaction.

Supplementary files

Article information

Article type
Paper
Submitted
29 Jul 2002
Accepted
28 Aug 2002
First published
16 Sep 2002

Phys. Chem. Chem. Phys., 2002,4, 4849-4854

Tetrafluoroethylene: high resolution FTIR spectroscopy

E. G. Robertson, C. D. Thompson, D. Appadoo and D. McNaughton, Phys. Chem. Chem. Phys., 2002, 4, 4849 DOI: 10.1039/B207405B

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