STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS

ABSTRACT Structural properties of Iridium(lII) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevantregion was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calcu...

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Main Author:	Perpustakaan UGM, i-lib
Format:	Article NonPeerReviewed
Published:	[Yogyakarta] : Universitas Gadjah Mada 2010
Subjects:	Jurnal i-lib UGM
Online Access:	https://repository.ugm.ac.id/28105/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11168
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Institution:	Universitas Gadjah Mada

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spelling	id-ugm-repo.281052014-06-18T00:24:13Z https://repository.ugm.ac.id/28105/ STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS Perpustakaan UGM, i-lib Jurnal i-lib UGM ABSTRACT Structural properties of Iridium(lII) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevantregion was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 A. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir+ ion hydration in the first hydration shell has octahedral structure. Keywords: ab initio, hydration structure, Iridium(III), MD simulations, QMCF study [Yogyakarta] : Universitas Gadjah Mada 2010 Article NonPeerReviewed Perpustakaan UGM, i-lib (2010) STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS. Jurnal i-lib UGM. http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11168
institution	Universitas Gadjah Mada
building	UGM Library
country	Indonesia
collection	Repository Civitas UGM
topic	Jurnal i-lib UGM
spellingShingle	Jurnal i-lib UGM Perpustakaan UGM, i-lib STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS
description	ABSTRACT Structural properties of Iridium(lII) hydration have been studied based on an ab initio Quantum Mechanical Charge Field (QMCF) Molecular Dynamics (MD) Simulations. The most chemical-relevantregion was treated by ab initio calculation at Hartree-Fock level. For the remaining region was calculated by Molecular Mechanics method. LANL2DZ ECP and DZP Dunning basis sets were applied to Ir+ ion and water, respectively. The average distance of Ir-O in the first hydration shell is 2.03 A. The QMCF MD Simulation can detect only one complex structure with coordination number of 6 in the first hydration shell. Bond angle analysis shows that Ir+ ion hydration in the first hydration shell has octahedral structure. Keywords: ab initio, hydration structure, Iridium(III), MD simulations, QMCF study
format	Article NonPeerReviewed
author	Perpustakaan UGM, i-lib
author_facet	Perpustakaan UGM, i-lib
author_sort	Perpustakaan UGM, i-lib
title	STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS
title_short	STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS
title_full	STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS
title_fullStr	STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS
title_full_unstemmed	STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS
title_sort	structure of iridium(iii)hydrationbased on ab initioquantummechanical charge field molecular dynamicssimulations
publisher	[Yogyakarta] : Universitas Gadjah Mada
publishDate	2010
url	https://repository.ugm.ac.id/28105/ http://i-lib.ugm.ac.id/jurnal/download.php?dataId=11168
_version_	1681219085121093632

STRUCTURE OF IRIDIUM(III)HYDRATIONBASED ON AB INITIOQUANTUMMECHANICAL CHARGE FIELD MOLECULAR DYNAMICSSIMULATIONS

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