Molecular electrostatic properties of ions in an ionic liquid

C. Resende Prado, Mario Del Popolo, Tristan Youngs, Jorge Kohanoff, Ruth M Lynden-Bell

Research output: Contribution to journalArticlepeer-review

39 Citations (Scopus)

Abstract

We have analysed the electronic wave functions from an ab initio simulation of the ionic liquid (room temperature molten salt) dimethyl imidazolium chloride ([dmim][Cl] or [C1mim][Cl]) using localized Wannier orbitals. This allows us to assign electron density to individual ions. The probability distributions of the ionic dipole moments for an isolated ion and for ions in solution are compared. The liquid environment is found to polarize the cation by about 0.7 D and to increase the amplitude of the fluctuations in the dipole moments of both cation and anion. The relative changes in nuclear and electronic contributions are shown. The implications for classical force fields are discussed.
Original languageEnglish
Pages (from-to)2477-2483
Number of pages7
JournalMolecular Physics
Volume104
Issue number15
DOIs
Publication statusPublished - 10 Aug 2006

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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