Ion Ni2+ di Dalam Air; Pembentukan Fungsi Potensial Intermolekul

Bambang Setiaji(1*), Tutik Arindah(2)

(1) Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta
(2) Austrian-Indonesian Centre for Computational Chemistry Gadjah Mada University, Yogyakarta
(*) Corresponding Author


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.


Ni2+ ion in water; intermoleculer potential function

Full Text:

Full Text Pdf


[1]   Ohtaki, H. dan Radnai, T., 1993, Chem. Rev., 93, 1157.

[2]   Rey, R. dan Hynes, J.T., 1996, J. Phys. Chem, 100, 5611.

[3]   Tongraar, A., Liedl, K.R., Rode, B.M., 1998, J. Phys. Chem. A, 102, 10340.

[4]   Kheawsrikul, S., Hannongbua, S.U., Kokpol, S.U., Rode, B.M., 1989, J. Chem. Soc. Faraday Trans., 85(6), 643.

[5]   Watanabe, H. dan Iwata, S., 1997, J.Phys. Chem. A, 101, 487.

[6]   Markham, G.D., Glusker, J.P., Bock, C.L., Trachtam, M., Bock, C.W., 1996, J. Phys. Chem., 100, 3488.

[7]   Pranowo, H.D. dan Rode, B.M., 1999, J. Phys. Chem. A, 103, 4298

[8]   Boys, S. dan Bernardi, F., 1970, Mol. Phys., 19, 553.

[9]   Marini, G.W., Liedl, K.R., Rode, B.M., 1999, J. Phys. Chem. A, 103, 11387.

[10] Gilson, H.S.R. dan Krauss, M., 1998, J. Phys. Chem. A, 102, 6525.

[11] Pranowo, H.D., Setiaji, A.H.B., Rode, B.M., 1999, J. Phys. Chem. A, 103, 11115.

[12] Kerdcharoen, T., Liedl, K.R., Rode, B.M., 1996, Chem. Phys., 211, 313.

[13] Kerdcharoen, T., 1998, Ph.D Thesis, University of Innsbruck, Austria.

[14] Tongraar, A., Hannongbua, S., Rode, B.M., 1997, Chem. Phys., 219, 279.

[15] Hannongbua, S., Kerdharoen, T., Rode, B.M., 1992, J. Chem. Phys., 96, 6945

[16] Kuchitzu, K. dan Morino, Y., 1965, Bull. Chemm. Soc. Jpn., 38, 814

[17] Frisch, M.J., Trucks, G.W., Schlegel., Gill, P.M.W., Johnson, B.G., Robb, M.A., Cheesman, J.R., Keith, T.A., Petersson, G.A., Montgomery, J.A., Raghavachari, K., Al-Laham, M.A., Zakrzewski, V.G., Ortiz, J.V., Foresman, J.B., Cioslowski, J., Stefanov, B.B., Nayakkara, A., Challacombe, M., Peng, C.Y., Ayala, P.L., Chen, W., Wong, M.W., Andres, J.L., Replogle, E.S., Gomperts, R., Martin, R.L., Fox. D.L., Binkley, J.S., Defrees, D.J., Baker, J., Stewart, J.J.P., Head-Gordon, M., Gonzalez, C., Pople, J.A., 1995, GAUSSIAN94, Gaussian Inc., Pittsburgh.

[18] Kurdi, L., Kochanski, E., Diercksen, G.H.F., 1985, Chem. Phys, 92, 287.

[19] Hay, P.J. dan Wadt, W.R., 1985, J. Chem. Phys., 82, 270.

[20] Dunning Jr., T.H., 1970, J. Chem. Phys., 53, 2823.

[21] Jansco, G., Heinzinger, K., Bopp, P., 1985, Z-Naturforsh, 34a, 1235.


Article Metrics

Abstract views : 444 | views : 1552

Copyright (c) 2010 Indonesian Journal of Chemistry

Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.


Indonesian Journal of Chemistry (ISSN 1411-9420 / 2460-1578) - Chemistry Department, Universitas Gadjah Mada, Indonesia.

Analytics View The Statistics of Indones. J. Chem.