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Abstract
The dissociation of HCl embedded in DMSO clusters was investigated by projecting the solvent electric field along the HCl bond using B3LYP-D3/6-31+G(d) and MP2/6-31+G(d,p) levels of theory. The B3LYP-D3 calculations reveal that the dissociation of HCl embedded in DMSO clusters requires a critical electric field of 138 MV cm–1 along the H–Cl bond. However, a large number of exceptions wherein the electric field values much higher than the critical electric field of 137 MV cm–1 did not result in dissociation of HCl. On the other hand, the MP2 level calculations reveal that the critical electric field for the HCl dissociation is about 181 MV cm–1 with almost no exceptions. The B3LYP-D3 calculations suggest that the dissociation of HCl embedded in DMSO clusters is bistable, which is an artefact. The answer to the question raised as the title of this paper is NO.
