A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids

• DOI: 10.1021/acs.jctc.1c01273
• Publication Date: 2022-06-14T19:11:23Z
• Authors: Menglin Liu; Tianying Yan
• Keywords: Partial charge

We propose a unified approach to fit simultaneously set of atomic partial charges and polarizabilities the polarizable model against ab initio electrostatic potential (ESP) polarizability. The is represented with interactive dipoles distance-dependent attenuation. For employed in this study, internal electric field on polarization sites fully turned on, thus allows self-induced dipoles, which persist even for an isolated molecule/ion. By such treatment, contribution ESP stems not only from but also can be fitted manner. fitting 1-ethyl-3-methylimidazolium (EMIM+) nitrate (NO3-), prototypical organic cation inorganic anion, respectively, that form ionic liquid, demonstrates allowance gives much better fitness. Moreover, test total dipole EMIM+/NO3- ion pair shows agreement improved model, highlights importance effects liquids.