INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
Molecular electrostatic properties of ions in an ionic liquid
Autor/es:
PRADO C.E.R., DEL POPOLO M.G., YOUNGS T.G.A., KOHANOFF J., LYNDEN-BELL R.M.
Revista:
MOLECULAR PHYSICS
Editorial:
TAYLOR & FRANCIS LTD
Referencias:
Año: 2006 vol. 104 p. 2477 - 2483
ISSN:
0026-8976
Resumen:
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.