Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul

Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul

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 pote...

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Main Authors: Bambang Setiaji, Tutik Arindah
Format: Article
Language:English
Published: Universitas Gadjah Mada 2010-06-01
Series:Indonesian Journal of Chemistry
Online Access:https://jurnal.ugm.ac.id/ijc/article/view/21917
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spelling doaj-9f4436a1facd40179bba0ba3ff3660852020-11-24T21:56:58ZengUniversitas Gadjah MadaIndonesian Journal of Chemistry1411-94202460-15782010-06-0122748210.22146/ijc.2191715015Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial IntermolekulBambang Setiaji0Tutik Arindah1Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, YogyakartaAustrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, YogyakartaPair 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.https://jurnal.ugm.ac.id/ijc/article/view/21917
collection DOAJ
language English
format Article
sources DOAJ
author Bambang Setiaji
Tutik Arindah
spellingShingle Bambang Setiaji
Tutik Arindah
Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul
Indonesian Journal of Chemistry
author_facet Bambang Setiaji
Tutik Arindah
author_sort Bambang Setiaji
title Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul
title_short Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul
title_full Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul
title_fullStr Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul
title_full_unstemmed Ion Ni<sup>2+</sup> di Dalam Air; Pembentukan Fungsi Potensial Intermolekul
title_sort ion ni<sup>2+</sup> di dalam air; pembentukan fungsi potensial intermolekul
publisher Universitas Gadjah Mada
series Indonesian Journal of Chemistry
issn 1411-9420
2460-1578
publishDate 2010-06-01
description 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.
url https://jurnal.ugm.ac.id/ijc/article/view/21917
work_keys_str_mv AT bambangsetiaji ionnisup2supdidalamairpembentukanfungsipotensialintermolekul
AT tutikarindah ionnisup2supdidalamairpembentukanfungsipotensialintermolekul
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