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Bambang Setiaji
Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta
Chemical Engineering, Chemistry & Bioengineering Chemistry

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SOLVATION STRUCTURE DETERMINATION OF Ni2+ ION IN WATER BY MEANS OF MONTE CARLO METHOD Tutik Arindah; Bambang Setiaji; Harno Dwi Pranowo
Indonesian Journal of Chemistry Vol 2, No 3 (2002)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (225.912 KB) | DOI: 10.22146/ijc.21915

Abstract

Determination of solvation structure of Ni2+ ion in water has been achieved using Monte Carlo method using canonic assemble (NVT constant). Simulation of a Ni2+ ion in 215 H2O molecules has been done under NVT condition (298.15 K). The results showed that number of H2O molecules surround Ni2+ ion were 8 molecules in first shell and 17 molecules in second shell, interaction energy of Ni2+-H2O in first shell was -68.7 kcal/mol and in second shell was -9.8 kcal/mol, and there were two angles of O-Ni2+-O, i.e. 74o and 142o. According to those results, the solvation structure of Ni2+ ion in water was cubic antisymetric.
Ion Ni2+ di Dalam Air; Pembentukan Fungsi Potensial Intermolekul Bambang Setiaji; Tutik Arindah
Indonesian Journal of Chemistry Vol 2, No 2 (2002)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (104.248 KB) | DOI: 10.22146/ijc.21917

Abstract

Pair potential function of Ni2+-H2O system has been constructed by ab initio method at UHF (Unrestricted Hartre-Fock) level. The basis sets used for energy interaction calculation were LANL2 Double-z ECP of Hay and Wadt for Ni2+ and Double-z Polarization of Dunning for H2O. Construction of pair potential function was done by collecting more than 3000 energy points that represent all interactions of Ni2+ ion and water. The pair potential function of Ni2+-H2O resulted of fitting proses by standard deviation of 3,25 kcal/mol is where AiM, BiM, CiM  and DiM are fitting parameter of Ni2+-O or Ni2+-H, riM is distance of i atoms between H2O and Ni2+, q is charge of i atoms of H2O resulted by Mulliken population analysis, and qM is net charge of Ni2+ ion.
Co-Authors Harno Dwi Pranowo Tutik Arindah