Ni2+ Ion In Water
ABSTRACT Pair potential function of Ni2+-H20 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-C ECP of Hay and Wadt for Ni2+ and Double-4" Polarization of Dunning for H2O. Constructi...
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| Format: | Article NonPeerReviewed |
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[Yogyakarta] : Universitas Gadjah Mada
2002
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| Online Access: | https://repository.ugm.ac.id/17803/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=571 |
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| Institution: | Universitas Gadjah Mada |
| Summary: | ABSTRACT
Pair potential function of Ni2+-H20 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-C ECP of Hay and Wadt for Ni2+ and Double-4" Polarization of Dunning for H2O. Construction of pair potential function was done by collecting more than 3000 energy points that represent all interactions of ion and water. The pair potential function of Ni2+-H20 resulted of fitting proses by standard deviation of 3,25 kcal/mol is
AE� = E B,, r,, s+ C�, exp(�D, r�, ) + brim r,f-'
where AiM, BiM, CiM and DiM are fitting parameter of Ni24-0 or Ni2+-H, riM is distance of i atoms between H2O and Ni2+, q is charge of i atoms of H2O resulted by Mu/liken population analysis, and qM is net charge of Ni2+ ion.
Keywords: Ni2+ ion in water, intermoleculer potential function |
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