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

https://doi.org/10.22146/ijc.21732

Cahyorini Kusumawardani(1*), Harno Dwi Pranowo(2), Crys Fajar Partana(3), Mudasir Mudasir(4)

(1) Department of Chemistry Education, Faculty of Mathematic and Natural Sciences, Yogyakarta State University, Karangmalang, Yogyakarta
(2) Austrian-Indonesian Center for Computational Chemistry, Chemistry Department, Universitas Gadjah Mada, Sekip Utara P.O. Box. BLS 21, Yogyakarta
(3) Department of Chemistry Education, Faculty of Mathematic and Natural Sciences, Yogyakarta State University, Karangmalang, Yogyakarta
(4) Austrian-Indonesian Center for Computational Chemistry, Chemistry Department, Universitas Gadjah Mada, Sekip Utara P.O. Box. BLS 21, Yogyakarta
(*) Corresponding Author

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 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.


Keywords


MC Simulations; cobalt(II); hydration; three-body correction

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DOI: https://doi.org/10.22146/ijc.21732

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