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Interaction Potentials of Uranium Cations with Rare Gases (RG) and Transport of U+ in RG (RG = He, Ne, Ar, Kr, and Xe)

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posted on 2016-02-22, 16:00 authored by Edmond P. F. Lee, Larry A. Viehland, Rainer Johnsen, W. H. Breckenridge, Timothy G. Wright
We present accurate interaction potentials for uranium cations interacting with the rare gases (RG = He–Rn), using effective core potentials that include a description of the 5f electrons in the case of uranium, and justify this approximation in some detail. From these interaction potentials, spectroscopic parameters are derived for the U+–RG complexes. We also employ the potentials to calculate transport coefficients for U+ moving through a bath of each RG. In the case of U+ in He, we are able to compare with previous experimentally determined mobility values, and we make some minor corrections to the previously reported data; this revised data is presented.

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    The Journal of Physical Chemistry A

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