Abstract
A classical point-charge self-consistent polarization model has been used to investigate the role of polarization in the CF3Cl:OH2 complex. The polarised electron densities of the monomers component are shown to be a good representation of the electron densities of complexes, especially CF3Cl. The point-charge model overestimates the polarization of the water molecule, which is likely because exchange repulsion is unaccounted for in the classical model calculations.
Original language | English |
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Pages (from-to) | 451-456 |
Journal | Australian Journal of Chemistry |
Volume | 67 |
Issue number | 3 |
Early online date | 28 Nov 2013 |
DOIs | |
Publication status | Published - 17 Mar 2014 |