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: Hydrogen atom site selectivity and the shell model
4.X. Li, A. Grubisic, S. T. Stokes, J. Cordes, G. F. Ganteför, K. H. Bowen, B. Kiran, M. Willis, P. Jena, R. Burgert, and H. Schnöckel, Science, 315, 356 (2007).
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Using a combination of anion photoelectron spectroscopy and density functional theory calculations, we explored the influence of the shell model on H atom site selectivity in . Photoelectron spectra revealed that has two anionic isomers and for both of them provided vertical detachment energies (VDEs). Theoretical calculations found that the structures of these anionic isomers differ by the position of the hydrogen atom. In one, the hydrogen atom is radially bonded, while in the other, hydrogen caps a triangular face. VDEs for both anionic isomers as well as other energetic relationships were also calculated. Comparison of the measured versus calculated VDE values permitted the structure of each isomer to be confirmed and correlated with its observed photoelectron spectrum.Shell model, electron-counting considerations correctly predicted the relative stabilities of the anionic isomers and identified the stable structure of neutral .
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