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Molecular Structures of Gases by Electron-Diffraction: Improved Methods and Study of 1,1,3,3-tetramethylcyclobutane and spiropentane molecules Public Deposited

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  • The gas phase electron-diffraction (GED) technique has been the primary method used to expand our knowledge and understanding of gas-phase molecular structures. The technique yields interatomic distances and bond angles that are of use in both theoretical and experimental studies. The GED structural parameters are thermal averages over all vibrational levels of a molecule that are occupied at the temperature of the experiment. Typical bond length accuracies are 0.01-0.004 Å and bond angles can be determined to a few tenths of a degree. In contrast, for small molecules, spectroscopic studies can give bond lengths of accuracy as good as 0.00001 Å for specific states, such as the vibrational ground state. However spectroscopic measurements for a molecule can determine at most only three rotational constants, and hence only three structural parameters. Thus, for larger molecules, one would like to combine the results of both GED and spectroscopic experiments in determining the most accurate structures. To do this, one requires estimates of a number of small corrections which it is now possible to obtain from high-level quantum mechanical calculations. It is this approach that we have used in the work reported here.
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  • Corvallis, Oregon, USA
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  • K. Hedberg and J. Nibler acknowledge Camille and Henry Dreyfus Senior Scientist Mentor Awards which provided support of undergraduates.
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