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Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations. | LitMetric

Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations.

Phys Chem Chem Phys

Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.

Published: June 2017

AI Article Synopsis

Article Abstract

To understand the initial hydration processes of MgCl, we measured photoelectron spectra of MgCl(HO) (n = 0-6) and conducted ab initio calculations on MgCl(HO) and their neutral counterparts up to n = 7. A dramatic drop in the vertical detachment energy (VDE) was observed upon addition of the first water molecule to bare MgCl. This large variation in VDE can be associated with the charge-transfer-to-solvent (CTTS) effect occurring in the MgCl(HO) clusters, as hydration induces transfer of the excess electron of MgCl to the water molecules. Investigation of the separation of Cl-Mg ion pair shows that, in MgCl(HO) anions, breaking of the first Mg-Cl bond occurs at n = 4, while breaking of the second Mg-Cl bond takes place at n = 6. For neutral MgCl(HO) clusters, breaking of the first Mg-Cl bond starts at n = 7.

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Source
http://dx.doi.org/10.1039/c7cp02965aDOI Listing

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