Electrostatic interaction energy (a) between a quantum AM1 chloride anion and a classical unit point charge (dotted line) and (b) between two point charges and interacting through the Coulomb potential (dashed line).
Radial pair distribution functions for (a) and (b) pairs.
Orientation distribution of the water molecule dipoles divided by according to four different ranges of distance between the chloride ion and the oxygen atoms.
(a) Velocity autocorrelation function and (b) mean-square displacement for water.
(a) Velocity autocorrelation function and (b) mean-square displacement for chloride ion.
Energy and geometrical parameters .
Comparison of energies. [All quantities in kcal/mol are defined in the text, is the difference between energy and the AM1 energy of the isolated chloride ion ].
Self-diffusion coefficient .
Article metrics loading...
Full text loading...