First-principles thermochemistry for gas phase species in an industrial rutile chlorinator

Journal of Physical Chemistry A

Volumn 114, Issue 43, 2010, Pages 11825-11832

  Shirley, Raphael ^a   Phadungsukanan, Weerapong ^a   Kraft, Markus ^a   Downing, Jim ^a   Day, Nick E ^a   Murray Rust, Peter ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL PROCESS; COUPLED-CLUSTER CALCULATIONS; DATA COLLABORATIONS; ENTHALPIES OF FORMATION; EQUILIBRIUM CALCULATION; FIRST-PRINCIPLES; GAS-PHASE INTERMEDIATES; GAS-PHASE SPECIES; HARTREE-FOCK; HIGH CONCENTRATION; HIGH TEMPERATURE; INDUSTRIAL PROCESSS; NEW SPECIES; RESOURCE DESCRIPTION FRAMEWORK; SOLID C; THERMOCHEMICAL DATA; TIO;

GAS DYNAMICS; GASES; INDUSTRY; OXIDE MINERALS; STATISTICAL MECHANICS; THERMOCHEMISTRY;

DENSITY FUNCTIONAL THEORY;

CHLORIDE; OXYGEN; TITANIUM; TITANIUM DIOXIDE; TITANIUM TETRACHLORIDE;

ALGORITHM; ARTICLE; CHEMISTRY; GAS; QUANTUM THEORY; THERMODYNAMICS;

ALGORITHMS; CHLORIDES; GASES; OXYGEN; QUANTUM THEORY; THERMODYNAMICS; TITANIUM;

EID: 78049523630     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp106795p     Document Type: Article

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