Open AccessIon Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul
Author(s) -
Bambang Setiaji,
Tutik Arindah
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.21917
Subject(s) - chemistry , ion , atomic physics , ab initio , mulliken population analysis , analytical chemistry (journal) , crystallography , computational chemistry , density functional theory , physics , organic chemistry , chromatography
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 iswhere 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.