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  • Title: Benchmark Electronic Structure Calculations for H3O+(H2O) n, n = 0-5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction.
    Author: Heindel JP, Yu Q, Bowman JM, Xantheas SS.
    Journal: J Chem Theory Comput; 2018 Sep 11; 14(9):4553-4566. PubMed ID: 30103598.
    Abstract:
    We report extensive benchmark CCSD(T) Complete Basis Set (CBS) estimates of the binding energies, structures, and harmonic frequencies of H3O+(H2O) n clusters, n = 0-5, including all currently known low-lying energy isomers. These are used to test a previously reported many-body (up to 3-body interactions) CCSD(T)-based potential energy surface (PES) for the hydrated proton. A new 4-body term for the hydronium-water-water-water interactions is introduced. This term is aimed at refining the relative energies of isomers of the H3O+(H2O) n, n = 4, 5 clusters. The test results of the revised PES against the benchmark demonstrate the high accuracy of the revised PES.
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