Structures of the I-, II- and H-Methane clathrates and the ice-methane clathrate phase transition from quantum-chemical modeling with force-field thermal corrections

Journal of Physical Chemistry A

Volumn 115, Issue 23, 2011, Pages 6169-6176

  Lenz, Annika ^a   Ojamäe, Lars ^a  

^a LINKÖPING UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CELL VOLUME; CLATHRATE STRUCTURE; CLATHRATES; EXPERIMENTAL DATA; GEOMETRY OPTIMIZATION; GUEST MOLECULES; HYBRID DENSITY-FUNCTIONAL THEORY; LATTICE ENERGIES; METHANE HYDRATES; PERIODIC BOUNDARY CONDITIONS; PRESSURE DEPENDENCIES; QUANTUM CHEMICAL MODELING; QUANTUM-CHEMICAL METHODS; THERMAL CORRECTION; ZERO-POINT ENERGIES;

DENSITY FUNCTIONAL THEORY; GAS HYDRATES; IODINE; METHANE; QUANTUM CHEMISTRY;

PHASE TRANSITIONS;

ICE; METHANE; WATER;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; PHASE TRANSITION; QUANTUM THEORY; TEMPERATURE;

ICE; METHANE; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PHASE TRANSITION; QUANTUM THEORY; TEMPERATURE; WATER;

EID: 79959920323     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp111328v     Document Type: Article

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