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All Journal Indonesian Journal of Chemistry
Harno Dwi Pranowo
Austrian-Indonesian Center for Computational Chemistry, Chemistry Department, Universitas Gadjah Mada, Sekip Utara P.O. Box. BLS 21, Yogyakarta
Chemical Engineering, Chemistry & Bioengineering Chemistry

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MONTE CARLO SIMULATIONS OF Co (II) IN WATER INCLUDING THREE-BODY CORRECTION Cahyorini Kusumawardani; Harno Dwi Pranowo; Crys Fajar Partana; Mudasir Mudasir
Indonesian Journal of Chemistry Vol 6, No 3 (2006)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (309.77 KB) | DOI: 10.22146/ijc.21732

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.
Co-Authors Cahyorini Kusumawardani Crys Fajar Partana Mudasir Mudasir