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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Universitas Gadjah Mada
2010-06-01
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| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21917 |
| Summary: | 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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| ISSN: | 1411-9420 2460-1578 |