Ab-initio calculations of the proton location in topaz-OH, Al2SiO4(OH)2

Physics and Chemistry of Minerals

Volumn 31, Issue 3, 2004, Pages 131-141

  Churakov, S V ^a,b   Wunder, B ^c  

^a Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^b ETH ZURICH   (Switzerland)

^c GFZ GERMAN RESEARCH CENTRE FOR GEOSCIENCES   (Germany)

Author keywords

Ab initio calculation; IR spectroscopy; Proton location; Topaz OH

Indexed keywords

COMPUTER SIMULATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; PRESSURE EFFECTS; PROTONS; QUANTUM THEORY; REDUCTION;

PROTON LOCATION; THERMAL EXCITATION;

TOPAZ;

CRYSTAL STRUCTURE; HYDROGEN; LATTICE DYNAMICS; MINERALOGY; TOPAZ;

EID: 1942466330     PISSN: 03421791     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00269-003-0365-8     Document Type: Article

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