MONTE CARLO SIMULATIONS OF Co (II) IN WATER INCLUDING THREE-BODY CORRECTION
ABSTRACT: In order to describe
the cobalt-water interaction correctly, a new ab initio potential was developed
consisting of pair interaction terms as well as three-body contributions.
Within this approach, it was possible to correct for the well-known failures of
pair potentials in describing solvation phenomena of such ions. A first-shell
coordinationnumber of 6 in agreement with experimental data were obtained from
Monte Carlo simulations of a single cobalt (II) ion in water. The structure of
hydrated ion is discussed in terms of radial density functions and coordination
number, energy and angular distributions.
Author: Cahyorini
Kusumawardani, Harno Dwi Pranowo, Crys Fajar Partana, and Mudasir
Journal Code: jpkimiagg060033
