Prediction of iron-isotope fractionation between hematite (α-Fe 2O3) and ferric and ferrous iron in aqueous solution from density functional theory

Journal of Physical Chemistry A

Volumn 113, Issue 44, 2009, Pages 12249-12255

  Rustad, James R ^a   Dixon, David A ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF ALABAMA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTIONS; AQUEOUS SPECIES; BASIS SETS; BULK STRUCTURE; ELECTRONIC STRUCTURE CALCULATIONS; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL MEASUREMENTS; EXPERIMENTAL STUDIES; FERROUS IRON; INTERFACIAL STRUCTURES; IRON ENRICHMENT; ISOTOPE FRACTIONATION; NUCLEAR RESONANCES; REDUCED PARTITION FUNCTION RATIO; SURFACE ENVIRONMENTS; SURFACE MODELS;

ELECTRONIC STRUCTURE; EQUILIBRIUM CONSTANTS; HEMATITE; IRON; IRON ORES; ISOTOPES; OXIDE MINERALS; X RAY SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 70350525299     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9065373     Document Type: Article

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