The Binary Interaction Model (BIM)  can be systematically improved by extending the level of theory, using larger basis sets and be transferable to the different environments. Furthermore, BIM with the MP2 level of theory can reproduce the potential energy surface of the MP2 level of theory. Using BIM-MP2/aug-cc-pVDZ, we performed the Born-Oppenheimer molecular dynamics (BOMD) simulation of chloride anion solvation in a supercooled water droplet, Cl-(H2O)60 to see the preference of Cl- to be on the surface or bulk of water droplet.

Born-Oppenheinmer molecular dynamics simulation of the chloride solvation in supercooled water droplet using the binary interaction model

248th National Meeting (2014)

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