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Lithium ions solvated in helium.

ABSTRACT: 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 HenLi+ 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.

SUBMITTER: Rastogi M

PROVIDER: S-EPMC6194493 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Lithium ions solvated in helium.

Rastogi Monisha M Leidlmair Christian C An der Lan Lukas L Ortiz de Zárate Josu J Pérez de Tudela Ricardo R Bartolomei Massimiliano M Hernández Marta I MI Campos-Martínez José J González-Lezana Tomás T Hernández-Rojas Javier J Bretón José J Scheier Paul P Gatchell Michael M

Physical chemistry chemical physics : PCCP 20181001 40

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 HenLi+ 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 id ...[more]

PMID: 30112553

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