The role of hydrogen bonding in the decomposition of H2CO 3 in water: Mechanistic insights from Ab initio metadynamics studies of aqueous clusters

Journal of Physical Chemistry B

Volumn 118, Issue 22, 2014, Pages 5983-5993

  Galib, Mirza ^a   Hanna, Gabriel ^a  

^a UNIVERSITY OF ALBERTA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; HYDROGEN BONDS; MOLECULAR DYNAMICS; REACTION INTERMEDIATES; REACTION KINETICS;

AB INITIO MOLECULAR DYNAMICS; CONCERTED MECHANISM; CYCLIC TRANSITIONS; METADYNAMICS SIMULATIONS; PROTON SHUTTLE; SMALL CLUSTERS; TWO-STEP MECHANISMS; WATER MOLECULE;

MOLECULES;

EID: 84901999786     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp5029195     Document Type: Article

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