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 |
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[Yogyakarta] : Universitas Gadjah Mada
2002
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| _version_ | 1797017671551680512 |
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| author | Perpustakaan UGM, i-lib |
| author_facet | Perpustakaan UGM, i-lib |
| author_sort | Perpustakaan UGM, i-lib |
| collection | UGM |
| description | 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 |
| first_indexed | 2024-03-05T22:52:43Z |
| format | Article |
| id | oai:generic.eprints.org:17803 |
| institution | Universiti Gadjah Mada |
| last_indexed | 2024-03-13T18:34:00Z |
| publishDate | 2002 |
| publisher | [Yogyakarta] : Universitas Gadjah Mada |
| record_format | dspace |
| spelling | oai:generic.eprints.org:178032014-06-18T00:31:46Z https://repository.ugm.ac.id/17803/ Ni2+ Ion In Water Perpustakaan UGM, i-lib Jurnal i-lib UGM 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 [Yogyakarta] : Universitas Gadjah Mada 2002 Article NonPeerReviewed Perpustakaan UGM, i-lib (2002) Ni2+ Ion In Water. Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=571 |
| spellingShingle | Jurnal i-lib UGM Perpustakaan UGM, i-lib Ni2+ Ion In Water |
| title | Ni2+ Ion In Water |
| title_full | Ni2+ Ion In Water |
| title_fullStr | Ni2+ Ion In Water |
| title_full_unstemmed | Ni2+ Ion In Water |
| title_short | Ni2+ Ion In Water |
| title_sort | ni2 ion in water |
| topic | Jurnal i-lib UGM |
| work_keys_str_mv | AT perpustakaanugmilib ni2ioninwater |