Direct Evaluation of Equilibrium Molecular Geometries Using Real-Time Gas Electron-Diffraction .2. Selenium Hexafluoride
by Maggard, P.; Lobastov, V. A.; Schafer, L.; Ewbank, J. D.; Ischenko, A. A.
Gas electron diffraction (GED) data for SeF6 were recorded with the University of Arkansas real-time diffractometer in the temperature range 298-573 K. The effects of higher-order cumulants, of multiple scattering, and of an assumed asymmetry Morse-like constant on the results of the analysis were investigated. The study illustrates that temperature-dependent molecular GED intensities can be useful in assigning high-resolution vibration-rotation spectra of molecules containing heavy central atoms and in testing the accuracy of molecular force fields obtained from spectroscopy. Applying the cumulant method for analyzing GED data, r(e)(Se-F) = 167.84 (8) pm was obtained.
- Journal
- Journal of Physical Chemistry
- Volume
- 99
- Issue
- 35
- Year
- 1995
- Start Page
- 13115-13117
- URL
- https://dx.doi.org/10.1021/j100035a012
- ISBN/ISSN
- 0022-3654
- DOI
- 10.1021/j100035a012