A first principles determination of the orientation of H3O+ in hydronium

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A first principles determination of the orientation of H3O+ in hydronium

The existence or otherwise of the hydronium cation within the mineral alunite has proved difficult to verify based on experimental data alone. In the present study, we employ first-principles quantum mechanical techniques to determine the nature of the structure of hydronium alunite. A new model for...

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Bibliographic Details
Main Authors:	Gale, Julian, Wright, Kathleen, Hudson-edwards, Karen
Format:	Journal Article
Published:	Mineralogical Society of America 2010
Subjects:	density functional theory Alunite hydronium simulation
Online Access:	http://hdl.handle.net/20.500.11937/29352

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