Ion Ni 2+  di Dalam Air; Pembentukan Fungsi Potensial Intermolekul

Bambang Setiaji; Tutik Arindah

doi:10.22146/ijc.21917

Ion Ni²⁺ di Dalam Air; Pembentukan Fungsi Potensial Intermolekul

https://doi.org/10.22146/ijc.21917

Bambang Setiaji^(1*), Tutik Arindah⁽²⁾

(1) Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta
(2) Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta
(*) Corresponding Author

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.

Keywords

Ni2+ ion in water; intermoleculer potential function

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DOI: https://doi.org/10.22146/ijc.21917