MONTE CARLO SIMULATIONS OF Co (II) IN WATER INCLUDING THREE-BODY CORRECTION | Zendy

Cahyorini Kusumawardani | Zendy; Harno Dwi Pranowo | Zendy; Crys Fajar Partana | Zendy; Mudasir Mudasir | Zendy

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MONTE CARLO SIMULATIONS OF Co (II) IN WATER INCLUDING THREE-BODY CORRECTION

Author(s) -

Cahyorini Kusumawardani,

Harno Dwi Pranowo,

Crys Fajar Partana,

Mudasir Mudasir

Publication year - 2010

Publication title -

indonesian journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.273

H-Index - 14

eISSN - 2460-1578

pISSN - 1411-9420

DOI - 10.22146/ijc.21732

Subject(s) - chemistry , monte carlo method , cobalt , solvation , ion , solvation shell , ab initio , coordination number , ab initio quantum chemistry methods , computational chemistry , statistical physics , physics , molecule , inorganic chemistry , statistics , mathematics , organic chemistry

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 coordination number 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.

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