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P. P. J. Stephens, F. J. Devlin, et al., “Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields,” The Journal of Physical Chemistry, Vol. 98, No. 45, 1994, pp. 11623- 11627. doi:10.1021/j100096a001

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• TITLE: Atomistic Simulations of Formation of Elementary Zr-I Systems

  AUTHORS: Matthew L. Rossi, Christopher D. Taylor

  KEYWORDS: Nuclear Chemistry, Quantum Chemistry, Computational Modelling

  JOURNAL NAME: Open Journal of Physical Chemistry, Vol.1 No.3, November 25, 2011

  ABSTRACT: We report results of simulations on the formation of simple zirconium iodide molecules. Previous work by Wimmer et al. [1] explored the relationship between iodine and a zirconium surface. We investigate the reaction schemes through atomistic simulations to better understand the nature of Zr-I interactions through isolated molecules. The computed energy values of varying Zr-I systems suggests a strong binding mechanism between zirconium and iodine, and offer predictions of likely reaction products. The computed results predict condensation of volatile ZrI4 with ZrI2 to form Zr2I6