Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 4, Issue 15, Pages 3601-3610Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b111675d
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High-quality [CCSD(T), large basis sets] ab initio potential energy curves are calculated for the series of Li+.Rg species. These curves are employed to calculate spectroscopic parameters for these species, and are used to calculate transport properties for Li+ moving through a bath of the relevant inert gas. The transport results obtained are statistically compared to previous ones. The present potentials appear to be the best available for Li+ Ar, Li+.Kr and Li+.Xe and they rival the best ones for Li+ He and Li+.Ne. In the case of the Li+.Rn system, these are the first reported results.
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