Bridging H2O and H2S homomeric clusters via H2O-H2S mixed clusters: Impact of the changing ratio of H2O and H2S moieties

Computational and Theoretical Chemistry(2022)

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摘要
•PESs of H2O-H2S mixed clusters up to tetramer have been constructed.•Relative strengths of interactions: OH---O ≫ OH---S ≈ SH---O > SH---S ≈ S---S.•Binding energy of a cluster decreases monotonically with increasing H2S units.•PES becomes shallow and flat with increasing H2S units in clusters.•Cages are preferred over cycles with increasing H2S moieties and vice versa.
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