Lithium ions solvated in helium

We report on a combined experimental and theoretical study of Li + ions solvated by up to 50 He atoms. The experiments show clear enhanced abundances associated with He n Li + clusters where n = 2, 6, 8, and 14. We find that classical methods, e.g. basin-hopping (BH), give results that qualitatively...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2018-10, Vol.2 (4), p.25569-25576
Main Authors: Rastogi, Monisha, Leidlmair, Christian, An der Lan, Lukas, Ortiz de Zárate, Josu, Pérez de Tudela, Ricardo, Bartolomei, Massimiliano, Hernández, Marta I, Campos-Martínez, José, González-Lezana, Tomás, Hernández-Rojas, Javier, Bretón, José, Scheier, Paul, Gatchell, Michael
Format: Article
Language:English
Subjects:
Free energy
Helium
Lithium ions
Monte Carlo simulation
Quantum mechanics
Solvation
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Summary:We report on a combined experimental and theoretical study of Li + ions solvated by up to 50 He atoms. The experiments show clear enhanced abundances associated with He n Li + clusters where n = 2, 6, 8, and 14. We find that classical methods, e.g. basin-hopping (BH), give results that qualitatively agree with quantum mechanical methods such as path integral Monte Carlo, diffusion Monte Carlo and quantum free energy, regarding both energies and the solvation structures that are formed. The theory identifies particularly stable structures for n = 4, 6 and 8 which line up with some of the most abundant features in the experiments. We report on a combined experimental and theoretical study of Li + ions solvated by up to 50 He atoms.
ISSN:1463-9076
1463-9084
1463-9084
DOI:10.1039/c8cp04522d