DFT research on the dehydroxylation reaction of pyrophyllite 2. Characterization of reactants, intermediates, and transition states along the reaction path

Journal of Physical Chemistry A

Volumn 112, Issue 28, 2008, Pages 6373-6383

  Molina Montes, Esther ^a   Donadio, Davide ^b   Hernández Laguna, Alfonso ^c   Sainz Díaz, C Ignacio ^a  

^a LABORATORIO DE ESTUDIOS CRISTALOGRÁFICOS   (Spain)

^b ETH ZURICH   (Switzerland)

^c CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; DYNAMICS; ELECTRON ENERGY LEVELS; FREE ENERGY; MECHANISMS; MOLECULAR DYNAMICS; NONMETALS; OXYGEN; QUANTUM CHEMISTRY; REACTION KINETICS; SILICATE MINERALS; SILICATES;

ATOMIC REARRANGEMENTS; CAR-PARRINELLO MOLECULAR DYNAMICS; DE-HYDROXYLATION; DEHYDROXYLATION REACTIONS; FIRST-ORDER REACTIONS; FREE ENERGY SURFACE; HYDROXYL GROUPS; METADYNAMICS; PHYLLOSILICATES; QUANTUM MECHANICAL LEVEL; REACTION PATHS; STRUCTURAL VARIATIONS; TRANSITION STATE; TRANSITION STATES;

SURFACE REACTIONS;

EID: 50249168223     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8010876     Document Type: Article

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