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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| Format: | Article NonPeerReviewed |
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[Yogyakarta] : Universitas Gadjah Mada
2010
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| 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 |
| Summary: | 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 |
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