This work reports CCSD(T), CCSDT(Q) and CCSDTQ structures, energetics, harmonic vibrational frequencies and atomic charges of monohydrated halide complexes (X–/H2O where X = H, F, Cl, Br and I) and their isoelectronic alkali metal counterparts (M+/H2O where M = Li, Na, K and Rb). These properties are being computed with a wide range of correlation consistent basis, and the results will be used to examine the accuracy of other popular and far less demanding electronic structure methods based on density functional theory and wave function theory.

Explicit hydration of halide and alkali metal ions with density functional theory and wave function theory methods

2019 Fall National Meeting

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