Carbon dioxide in aqueous environment-a quantum mechanical charge field molecular dynamics study

International Journal of Quantum Chemistry

Volumn 111, Issue 7-8, 2011, Pages 1370-1378

  Moin, Syed Tarique ^a   Pribil, Andreas B ^a   Lim, Len Herald V ^a   Hofer, Thomas S ^a   Randolf, Bernhard R ^a   Rode, Bernd M ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

CO2 H2O solutions; greenhouse effects; hydrogen bond; QMCF MD; vibrational spectrum

Indexed keywords

AB INITIO; AQUEOUS ENVIRONMENT; AVERAGE LIFETIME; CHARGE FIELD; CO2-H2O SOLUTIONS; COORDINATION NUMBER; EXPERIMENTAL DATA; HYDROGEN BONDINGS; IR SPECTRUM; PHYSICOCHEMICAL PROPERTY; PURE WATER; QMCF-MD; QUANTUM MECHANICAL; RADIAL DISTRIBUTION FUNCTIONS; RESIDENCE TIME; SOLVENT MOLECULES; STRUCTURE AND DYNAMICS; VIBRATIONAL FREQUENCIES;

ANGULAR DISTRIBUTION; CARBON DIOXIDE; CHEMICAL PROPERTIES; DISTRIBUTION FUNCTIONS; DYNAMICS; GREENHOUSE EFFECT; GREENHOUSES; HYDRATION; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; QUANTUM THEORY; VIBRATIONAL SPECTRA;

HYDROGEN BONDS;

EID: 79953253996     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22640     Document Type: Article

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