Dissociation of carbonic acid: Gas phase energetics and mechanism from ab initio metadynamics simulations

Journal of Chemical Physics

Volumn 126, Issue 20, 2007, Pages

  Kumar, P Padma ^a   Kalinichev, Andrey G ^a   Kirkpatrick, R James ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE; COMPUTER SIMULATION; CONFORMATIONS; DISSOCIATION; MOLECULAR DYNAMICS; VIBRATIONAL SPECTRA;

CARBONIC ACIDS; CONFORMER ENERGIES; GAS PHASE ENERGETICS; METADYNAMICS SIMULATIONS;

INORGANIC ACIDS;

CARBON DIOXIDE; CARBONIC ACID; HYDROGEN; PROTON; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; GAS; METHODOLOGY; PHYSICAL CHEMISTRY; SPECTROPHOTOMETRY; TEMPERATURE; THEORETICAL MODEL; THERMODYNAMICS;

CARBON DIOXIDE; CARBONIC ACID; CHEMISTRY, PHYSICAL; COMPUTER SIMULATION; GASES; HYDROGEN; MODELS, MOLECULAR; MODELS, THEORETICAL; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; PROTONS; SPECTROPHOTOMETRY; TEMPERATURE; THERMODYNAMICS; WATER;

EID: 34249898351     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2741552     Document Type: Article

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