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

American Mineralogist

Volumn 95, Issue 7, 2010, Pages 1109-1112

  Gale, Julian D ^a   Wright, Kate ^a   Hudson Edwdwards, Karen A ^b  

^a CURTIN UNIVERSITY   (Australia)

^b UNIVERSITY OF LONDON   (United Kingdom)

Author keywords

Alunite; Density functional theory; Hydronium; Simulation

Indexed keywords

ATOMS; DENSITY FUNCTIONAL THEORY; HYDROGEN; QUANTUM THEORY;

ALUNITE; DEGREE OF DISORDER; DYNAMICAL SIMULATION; FIRST PRINCIPLES DETERMINATION; HYDROGEN POSITIONS; HYDRONIUMS; SIMULATION; THREE-FOLD SYMMETRY;

POSITIVE IONS;

ALUNITE; CATION; HYDROGEN; JAROSITE; NUMERICAL MODEL; QUANTUM MECHANICS; SIMULATION; STOICHIOMETRY; SYMMETRY;

EID: 77957195993     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2010.3537     Document Type: Article

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