Here we extend our previous work on homogeneous water clusters, (H2O)n where n = 2 – 6, to solvated alkali metal ions (Li+, Na+, K+ and Rb+) and their isoelectronic halide ion counterparts (H–, F–, Cl– and Br–). The structures, energetics and vibrational frequencies of these explicitly solvated ions have been probed with the MP2 and CCSD(T) quantum mechanical (QM) electronic structure techniques using large correlation consistent basis sets. To explore trends in this isoelectronic series, the ions were first solvated with 1 to 6 argon atoms. Additionally, they were explicitly hydrated with up to four H2O molecules. As with the (H2O)n systems, the N-body:Many-body QM:QM method has been used to extend the demanding large basis set CCSD(T) computations, particularly the analytic Hessians, to the largest solvated ion clusters.

Benchmark structures, energetics and harmonic vibrational frequencies of solvated halide and alkali metal ions

255th National Meeting (2018)

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