Publication: Interplay between charge and vibrational delocalization in cationic helium clusters

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Title	Interplay between charge and vibrational delocalization in cationic helium clusters
Authors/Editors*	F. Calvo, F.Y. Naumkin, D.J. Wales
Where published*	J. Chem. Phys.
How published*	Journal
Year*	2011
Volume	135
Number
Pages	124308
Publisher
Keywords
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Abstract	The stable structures and low temperature thermodynamics of cationic helium clusters are investigated theoretically using a diatomics-in-molecules model for the potential energy surfaces and a computational framework in which both electronic and nuclear degrees of freedom are treated on a quantum mechanical footing. While the charge is generally carried by two atoms, vibrational delocalization signiï¬cantly spreads out the charge over multiple isomers for clusters containing ï¬ve or more helium atoms. Our calculations indicate that large clusters are essentially ï¬uid with a well-deï¬ned solvation shell around the charged core.