An a b i n i t i o study of hydrated chloride ion complexes: Evidence of polarization effects and nonadditivity
- 15 November 1987
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 87 (10) , 5892-5894
- https://doi.org/10.1063/1.453511
Abstract
An ab initio study of complexes involving a chloride ion with one through six water molecules is presented. Calculations are performed using an RHF/6‐31+G(D) theoretical model and partially optimized geometries. Chloride–water interaction energies are computed with a correction for basis set superposition. Polarization of the chloride ion by increasing numbers of water molecules causes a decrease from linearity among the energies. For the six water case, deviation from two‐body additivity is approximately 10% of the stabilization energy.Keywords
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