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Dr. Łukasz Walewski, Dr. Harald Forbert and Prof. Dr. Dominik Marx Revealing the Subtle Interplay of Thermal and Quantum Fluctuation Effects on Contact Ion Pairing in Microsolvated HCl ChemPhysChem 14

Version of Record online: 19 NOV 2012 | DOI: 10.1002/cphc.201200695

Thumbnail image of graphical abstract

A centered hydrogen bond (HB) H2O⋅⋅⋅H+⋅⋅⋅Cl (see picture) resulting from the interplay of thermal and quantum fluctuations is found in HCl(H2O)4 at 100 K, where decreasing thermal excitations facilitate recovery of the full HB network and push H+ away from Cl, while increasing quantum mechanical fluctuations destabilize the HBs and pull the proton back towards the undissociated limit.

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