Abstract
The structural behaviour of ionic helium clusters which are formed by the addition of an H+ to a varying number n of He atoms is examined by considering their overall electronic stability as n is increased.
The calculations have been carried out using the Density Functional Theory (DFT) approach to treat the correlation and exchange parts of the Hartree-Fock interaction. Comparison with the results at the lower n values (n≤4) with the earlier, fully ab initio correlated, available calculations shows good agreement of the present approach with their findings and supports its reliability for larger clusters.
The larger cluster calculations therefore examine the structural features of the protonated aggregates with n≤15 and find specific, unexpected correlations between the growth mode and the behaviour of the cromophoric moiety (the linear (HeHHe)+ ionic molecule): charge migration features and bond length variations, together with stabilization energy data, point at the existence of shell-like configurations of the outer helium atoms, with increasing ‘floppiness’ as one moves further out from the core.
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Baccarelli, I., Gianturco, F.A., Balta, B., Aviyente, V., Selçuki, C. (2000). Shell-like Features and Charge Localization in Protonated Helium Clusters: a Density Functional Study. In: Hernández-Laguna, A., Maruani, J., McWeeny, R., Wilson, S. (eds) Quantum Systems in Chemistry and Physics Volume 2. Progress in Theoretical Chemistry and Physics, vol 2/3. Springer, Dordrecht. https://doi.org/10.1007/0-306-48145-6_7
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DOI: https://doi.org/10.1007/0-306-48145-6_7
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