Journal
MOLECULAR PHYSICS
Volume 104, Issue 15, Pages 2477-2483Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970600765748
Keywords
ionic liquid; electrostatic properties; electronic wave functions; room temperature molten salt
Funding
- Engineering and Physical Sciences Research Council [EP/D029538/1] Funding Source: researchfish
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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 [C(1)mim][CI]) 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 0.7D 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.
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